Effective atomic numbers and electron densities of bioactive glasses for photon interaction

NASA Astrophysics Data System (ADS)

Shantappa, Anil; Hanagodimath, S. M.

2015-08-01

This work was carried out to study the nature of mass attenuation coefficient of bioactive glasses for gamma rays. Bioactive glasses are a group of synthetic silica-based bioactive materials with unique bone bonding properties. In the present study, we have calculated the effective atomic number, electron density for photon interaction of some selected bioactive glasses viz., SiO2-Na2O, SiO2-Na2O-CaO and SiO2-Na2O-P2O5 in the energy range 1 keV to 100 MeV. We have also computed the single valued effective atomic number by using XMuDat program. It is observed that variation in effective atomic number (ZPI, eff) depends also upon the weight fractions of selected bioactive glasses and range of atomic numbers of the elements. The results shown here on effective atomic number, electron density will be more useful in the medical dosimetry for the calculation of absorbed dose and dose rate.

Room temperature deintercalation of alkali metal atoms from epitaxial graphene by formation of charge-transfer complexes

NASA Astrophysics Data System (ADS)

Shin, H.-C.; Ahn, S. J.; Kim, H. W.; Moon, Y.; Rai, K. B.; Woo, S. H.; Ahn, J. R.

2016-08-01

Atom (or molecule) intercalations and deintercalations have been used to control the electronic properties of graphene. In general, finite energies above room temperature (RT) thermal energy are required for the intercalations and deintercalations. Here, we demonstrate that alkali metal atoms can be deintercalated from epitaxial graphene on a SiC substrate at RT, resulting in the reduction in density of states at the Fermi level. The change in density of states at the Fermi level at RT can be applied to a highly sensitive graphene sensor operating at RT. Na atoms, which were intercalated at a temperature of 80 °C, were deintercalated at a high temperature above 1000 °C when only a thermal treatment was used. In contrast to the thermal treatment, the intercalated Na atoms were deintercalated at RT when tetrafluorotetracyanoquinodimethane (F4-TCNQ) molecules were adsorbed on the surface. The RT deintercalation occurred via the formation of charge-transfer complexes between Na atoms and F4-TCNQ molecules.

Crystal structure of [NaZn(BTC)(H2O)4]·1.5H2O (BTC = benzene-1,3,5-tri-carb-oxy-l-ate): a heterometallic coordination compound.

PubMed

Ni, Min; Li, Quanle; Chen, Hao; Li, Shengqing

2015-07-01

The title coordination polymer, poly[[μ-aqua-tri-aqua-(μ3-benzene-1,3,5-tri-carboxyl-ato)sodiumzinc] sesquihydrate], {[NaZn(C9H3O6)(H2O)4]·1.5H2O} n , was obtained in ionic liquid microemulsion at room temperture by the reaction of benzene-1,3,5-tri-carb-oxy-lic acid (H3BTC) with Zn(NO3)2·6H2O in the presence of NaOH. The asymmetric unit comprises two Na(+) ions (each located on an inversion centre), one Zn(2+) ion, one BTC ligand, four coordinating water mol-ecules and two solvent water molecules, one of which is disordered about an inversion centre and shows half-occupation. The Zn(2+) cation is five-coordinated by two carboxyl-ate O atoms from two different BTC ligands and three coordinating H2O mol-ecules; the Zn-O bond lengths are in the range 1.975 (2)-2.058 (3) Å. The Na(+) cations are six-coordinated but have different arrangements of the ligands: one is bound to two carboxyl-ate O atoms of two BTC ligands and four O atoms from four coordinating H2O mol-ecules while the other is bound by four carboxyl-ate O atoms from four BTC linkers and two O atoms of coordinating H2O mol-ecules. The completely deprotonated BTC ligand acts as a bridging ligand binding the Zn(2+) atom and Na(+) ions, forming a layered structure extending parallel to (100). An intricate network of O-H⋯O hydrogen bonds is present within and between the layers.

Structure determination in 55-atom Li-Na and Na-K nanoalloys.

PubMed

Aguado, Andrés; López, José M

2010-09-07

The structure of 55-atom Li-Na and Na-K nanoalloys is determined through combined empirical potential (EP) and density functional theory (DFT) calculations. The potential energy surface generated by the EP model is extensively sampled by using the basin hopping technique, and a wide diversity of structural motifs is reoptimized at the DFT level. A composition comparison technique is applied at the DFT level in order to make a final refinement of the global minimum structures. For dilute concentrations of one of the alkali atoms, the structure of the pure metal cluster, namely, a perfect Mackay icosahedron, remains stable, with the minority component atoms entering the host cluster as substitutional impurities. At intermediate concentrations, the nanoalloys adopt instead a core-shell polyicosahedral (p-Ih) packing, where the element with smaller atomic size and larger cohesive energy segregates to the cluster core. The p-Ih structures show a marked prolate deformation, in agreement with the predictions of jelliumlike models. The electronic preference for a prolate cluster shape, which is frustrated in the 55-atom pure clusters due to the icosahedral geometrical shell closing, is therefore realized only in the 55-atom nanoalloys. An analysis of the electronic densities of states suggests that photoelectron spectroscopy would be a sufficiently sensitive technique to assess the structures of nanoalloys with fixed size and varying compositions.

Implantation of sodium ions into germanium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Korol', V. M., E-mail: vkorol@ctsnet.ru; Kudriavtsev, Yu.

The donor properties of Na atoms introduced by ion implantation into p-Ge with the resistivity 20-40 {Omega} cm are established for the first time. Na profiles implanted into Ge (the energies 70 and 77 keV and the doses (0.8, 3, 30) Multiplication-Sign 10{sup 14} cm{sup -2}) are studied. The doses and annealing temperatures at which the thermoprobe detects n-type conductivity on the sample surface are established. After implantation, the profiles exhibit an extended tail. The depth of the concentration maximum is in good agreement with the calculated mean projected range of Na ions R{sub p}. Annealing for 30 min atmore » temperatures of 250-700 Degree-Sign C brings about a redistribution of Na atoms with the formation of segregation peaks at a depth, which is dependent on the ion dose, and is accompanied by the diffusion of Na atoms to the surface with subsequent evaporation. After annealing at 700 Degree-Sign C less than 7% of the implanted ions remain in the matrix. The shape of the profile tail portions measured after annealing at temperatures 300-400 Degree-Sign C is indicative of the diffusion of a small fraction of Na atoms into the depth of the sample.« less

Ion-neutral-atom sympathetic cooling in a hybrid linear rf Paul and magneto-optical trap

NASA Astrophysics Data System (ADS)

Goodman, D. S.; Sivarajah, I.; Wells, J. E.; Narducci, F. A.; Smith, W. W.

2012-09-01

Long-range polarization forces between ions and neutral atoms result in large elastic scattering cross sections (e.g., ˜106a.u. for Na-Na+ or Na-Ca+ at cold and ultracold temperatures). This suggests that a hybrid ion-neutral trap should offer a general means for significant sympathetic cooling of atomic or molecular ions. We present simion 7.0 simulation results concerning the advantages and limitations of sympathetic cooling within a hybrid trap apparatus consisting of a linear rf Paul trap concentric with a Na magneto-optical trap (MOT). This paper explores the impact of various heating mechanisms on the hybrid system and how parameters related to the MOT, Paul trap, number of ions, and ion species affect the efficiency of the sympathetic cooling.

Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search.

PubMed

Sai, Linwei; Tang, Lingli; Zhao, Jijun; Wang, Jun; Kumar, Vijay

2011-11-14

The ground state structures of neutral and anionic clusters of Na(n)Si(m) (1 ≤ n ≤ 3, 1 ≤ m ≤ 11) have been determined using genetic algorithm incorporated in first principles total energy code. The size dependence of the structural and electronic properties is discussed in detail. It is found that the lowest-energy structures of Na(n)Si(m) clusters resemble those of the pure Si clusters. Interestingly, Na atoms in neutral Na(n)Si(m) clusters are usually well separated by the Si(m) skeleton, whereas Na atoms can form Na-Na bonds in some anionic clusters. The ionization potentials, adiabatic electron affinities, and photoelectron spectra are also calculated and the results compare well with the experimental data. © 2011 American Institute of Physics

Crystal structure of poly[di­aqua­bis­(μ5-benzene-1,3-di­carboxyl­ato)(N,N-di­methyl­formamide)­cadmium(II)disodium(I)

PubMed Central

Sangsawang, Matimon; Chainok, Kittipong; Wannarit, Nanthawat

2017-01-01

The title compound, [CdNa2(C8H4O4)2(C3H7NO)(H2O)2]n or [CdNa2(1,3-bdc)2(DMF)(H2O)2]n, is a new CdII–NaI heterobimetallic coordination polymer. The asymmetric unit consists of one CdII atom, two NaI atoms, two 1,3-bdc ligands, two coordinated water mol­ecules and one coordinated DMF mol­ecule. The CdII atom exhibits a seven-coordinate geometry, while the NaI atoms can be considered to be penta­coordinate. The metal ions and their symmetry-related equivalents are connected via chelating–bridging carboxyl­ate groups of the 1,3-bdc ligands to generate a three-dimensional framework. In the crystal, there are classical O—H⋯O hydrogen bonds involving the coordinated water mol­ecules and the 1,3-bdc carboxyl­ate groups and π–π stacking between the benzene rings of the 1,3-bdc ligands present within the frameworks. PMID:29152332

Nonradiative transport of atomic excitation in Na vapor

NASA Astrophysics Data System (ADS)

Zajonc, Arthur G.; Phelps, A. V.

1981-05-01

Measurements are reported which show the effect of nonradiative losses at a gas-window interface on the backscattered fluorescence intensity for Na vapor at frequencies in the vicinity of the resonance lines near 589 nm. The Na 3P12,32 states are excited with a low-intensity single-mode tunable dye laser at high Na densities and the frequency integral of the backscattered fluorescence intensity in the D1 and D2 lines is measured. As the laser is tuned through resonance, the loss of atomic excitation to the window appears as a sharp decrease in the frequency-integrated fluorescence intensity. For example, at 7×1020 atoms m-3 the fluorescence intensity decreases by a factor of 4 in a frequency interval of 4 GHz. Measured absolute fluorescence intensities versus laser frequency are compared with predictions made using the theory of Hummer and Kunasz which includes both radiative and nonradiative transport processes. The agreement between theory and experiment is remarkably good when one considers that the theory contains only one unknown coefficient, i.e., the reflection coefficient for excited atoms at the windows. In our case the excited atoms are assumed to be completely destroyed at the window.

Most effective way to improve the hydrogen storage abilities of Na-decorated BN sheets: applying external biaxial strain and an electric field.

PubMed

Tang, Chunmei; Zhang, Xue; Zhou, Xiaofeng

2017-02-15

Density functional calculations were used to investigate the hydrogen storage abilities of Na-atoms-decorated BN sheets under both external biaxial strain and a vertical electric field. The Na atom generally has the weakest binding strength to a given substrate compared with the other elements in the periodic table [PANS, 2016, 113, 3735]. Consequently, it is understudied in comparison to other elements and there are few reports about the hydrogen storage abilities of Na-decorated nanomaterials. We calculated that the average binding energy (E b ) of Na atoms to the pure BN sheet is 1.08 eV, which is smaller than the cohesive energy of bulk Na (1.11 eV). However, the E b can be increased to 1.15 eV under 15% biaxial strain, and further up to 1.53 eV with the control of both 15% biaxial strain and a 5.14 V nm -1 electric field (E-field). Therefore, the application of biaxial strain and an external upward E-field can prevent clustering of the Na atoms on the surface of a BN sheet, which is crucial for the hydrogen storage. Each Na atom on the surface of a BN sheet can adsorb only one H 2 molecule when no strain or E-field is applied; however, the absorption increases to five H 2 molecules under 15% biaxial strain and six H 2 molecules under both 15% biaxial strain combined with a 5.14 V nm -1 E-field. The average adsorption energies for H 2 of BN-(Na-mH 2 ) (m = 1-6) are within the range of practical applications (0.2-0.6 eV). The hydrogen gravimetric density of the periodic BN-(Na-6H 2 ) 4 structure is 9 wt%, which exceeds the 5.5 wt% value that should be met by 2017 as specified by the US Department of Energy. On the other side, removal of the biaxial strain and E-field can help to desorb the H 2 molecule. These findings suggest a new route to design hydrogen storage materials under near-ambient conditions.

Size resolved infrared spectroscopy of Na(CH3OH)n (n = 4-7) clusters in the OH stretching region: unravelling the interaction of methanol clusters with a sodium atom and the emergence of the solvated electron.

PubMed

Forck, Richard M; Pradzynski, Christoph C; Wolff, Sabine; Ončák, Milan; Slavíček, Petr; Zeuch, Thomas

2012-03-07

Size resolved IR action spectra of neutral sodium doped methanol clusters have been measured using IR excitation modulated photoionisation mass spectroscopy. The Na(CH(3)OH)(n) clusters were generated in a supersonic He seeded expansion of methanol by subsequent Na doping in a pick-up cell. A combined analysis of IR action spectra, IP evolutions and harmonic predictions of IR spectra (using density functional theory) of the most stable structures revealed that for n = 4, 5 structures with an exterior Na atom showing high ionisation potentials (IPs) of ~4 eV dominate, while for n = 6, 7 clusters with lower IPs (~3.2 eV) featuring fully solvated Na atoms and solvated electrons emerge and dominate the IR action spectra. For n = 4 simulations of photoionisation spectra using an ab initio MD approach confirm the dominance of exterior structures and explain the previously reported appearance IP of 3.48 eV by small fractions of clusters with partly solvated Na atoms. Only for this cluster size a shift in the isomer composition with cluster temperature has been observed, which may be related to kinetic stabilisation of less Na solvated clusters at low temperatures. Features of slow fragmentation dynamics of cationic Na(+)(CH(3)OH)(6) clusters have been observed for the photoionisation near the adiabatic limit. This finding points to the relevance of previously proposed non-vertical photoionisation dynamics of this system.

A computational study of Na behavior on graphene

NASA Astrophysics Data System (ADS)

Malyi, Oleksandr I.; Sopiha, Kostiantyn; Kulish, Vadym V.; Tan, Teck L.; Manzhos, Sergei; Persson, Clas

2015-04-01

We present the first ab initio and molecular dynamics study of Na adsorption and diffusion on ideal graphene that considers Na-Na interaction and dispersion forces. From density functional theory (DFT) calculations using the generalized gradient approximation (GGA), the binding energy (vs. the vacuum reference state) of -0.75 eV is higher than the cohesive energy of Na metal (E

Trisodium citrate, Na 3 (C 6 H 5 O 7 )

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rammohan, Alagappa; Kaduk, James A.

2016-05-10

The crystal structure of anhydrous trisodium citrate, Na 3(C 6H 5O 7), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory (DFT). There are two independent five-coordinate Na +and one six-coordinate Na +cations in the asymmetric unit. The [NaO 5] and [NaO 6] polyhedra share edges and corners to form a three-dimensional framework. There are channels parallel to theaandbaxes in which the remainder of the citrate anions reside. The only hydrogen bonds are an intramolecular one between the hydroxy group and one of the terminal carboxylate O atoms and an intermolecular onemore » between a methylene group and the hydroxyl O atom.« less

Room temperature deintercalation of alkali metal atoms from epitaxial graphene by formation of charge-transfer complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, H.-C.; Ahn, S. J.; Kim, H. W.

2016-08-22

Atom (or molecule) intercalations and deintercalations have been used to control the electronic properties of graphene. In general, finite energies above room temperature (RT) thermal energy are required for the intercalations and deintercalations. Here, we demonstrate that alkali metal atoms can be deintercalated from epitaxial graphene on a SiC substrate at RT, resulting in the reduction in density of states at the Fermi level. The change in density of states at the Fermi level at RT can be applied to a highly sensitive graphene sensor operating at RT. Na atoms, which were intercalated at a temperature of 80 °C, were deintercalatedmore » at a high temperature above 1000 °C when only a thermal treatment was used. In contrast to the thermal treatment, the intercalated Na atoms were deintercalated at RT when tetrafluorotetracyanoquinodimethane (F4-TCNQ) molecules were adsorbed on the surface. The RT deintercalation occurred via the formation of charge-transfer complexes between Na atoms and F4-TCNQ molecules.« less

Effective atomic numbers and electron densities of bioactive glasses for photon interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shantappa, Anil, E-mail: anilmalipatil@yahoo.co.in; Hanagodimath, S. M., E-mail: smhmath@rediffmail.com

2015-08-28

This work was carried out to study the nature of mass attenuation coefficient of bioactive glasses for gamma rays. Bioactive glasses are a group of synthetic silica-based bioactive materials with unique bone bonding properties. In the present study, we have calculated the effective atomic number, electron density for photon interaction of some selected bioactive glasses viz., SiO{sub 2}-Na{sub 2}O, SiO{sub 2}-Na{sub 2}O-CaO and SiO{sub 2}-Na{sub 2}O-P{sub 2}O{sub 5} in the energy range 1 keV to 100 MeV. We have also computed the single valued effective atomic number by using XMuDat program. It is observed that variation in effective atomic number (Z{submore » PI,} {sub eff}) depends also upon the weight fractions of selected bioactive glasses and range of atomic numbers of the elements. The results shown here on effective atomic number, electron density will be more useful in the medical dosimetry for the calculation of absorbed dose and dose rate.« less

Redetermination of Na(3)TaF(8).

PubMed

Langer, Vratislav; Smrcok, Lubomír; Boca, Miroslav

2010-09-01

The crystal structure of trisodium octafluoridotantalate, Na(3)TaF(8), has been redetermined using diffractometer data collected at 153 K, resulting in more accurate bond distances and angles than obtained from a previous structure determination based on film data. The structure is built from layers running along [101], which are formed by distorted [TaF(8)] antiprisms and [NaF(6)] rectangular bipyramids sharing edges and corners. The individual layers are separated by eight-coordinated Na ions. Two atoms in the asymmetric unit are in special positions: the Ta atom is on a twofold axis in Wyckoff position 4e and one of the Na ions lies on an inversion centre in Wyckoff site 4d.

Large atom number Bose-Einstein condensate machines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Streed, Erik W.; Chikkatur, Ananth P.; Gustavson, Todd L.

2006-02-15

We describe experimental setups for producing large Bose-Einstein condensates of {sup 23}Na and {sup 87}Rb. In both, a high-flux thermal atomic beam is decelerated by a Zeeman slower and is then captured and cooled in a magneto-optical trap. The atoms are then transferred into a cloverleaf-style Ioffe-Pritchard magnetic trap and cooled to quantum degeneracy with radio-frequency-induced forced evaporation. Typical condensates contain 20x10{sup 6} atoms. We discuss the similarities and differences between the techniques used for producing large {sup 87}Rb and {sup 23}Na condensates in the context of nearly identical setups.

Synthesis and structural characterization of lithium, sodium and potassium complexes supported by a tridentate amino-bisphenolate ligand

NASA Astrophysics Data System (ADS)

Durango-García, Clara J.; Rufino-Felipe, Ernesto; López-Cardoso, Marcela; Muñoz-Hernández, Miguel-Ángel; Montiel-Palma, Virginia

2018-07-01

Reactions of methylamino-N,N-bis(2-methylene-4,6-di-tert-butylphenol) (1) with one or two equivalents of bulk Li, Na or K metals in THF or DMSO render mono or dialkali metal complexes depending on the stoichiometric ratio of the reactants. The metal-methylamino-N-(2-methylene-4,6-tert-butylphenol)sbnd N-(2-methylene-4,6-tert-butylphenolate) complexes, 2Li, 2Na and 2K, are generated upon the substitution of a single phenol hydrogen of 1. In the solid state, complex 2Na is a dimer due to the establishment of two symmetric hydrogen bonds between two adjacent molecules. The Na center also engages into the formation of a ten-membered metallacycle ring with a butterfly-like structure. Due to dimerization, an intermolecular six-membered core is formed involving two sodium and four oxygen atoms. The weakly coordinated nitrogen atom from the ligand is nearly perpendicular to the hexagonal core. The dimetal-methylamino-N,N‧-bis(2-methylene-4,6-di-tert-butylphenolate) complexes, 3Li, 3Na and 3K result from metal substitution of the two phenol hydrogens from ligand 1. The SC-XRD structures of 3Li and 3Na are discreet, each incorporating two metal atoms in different coordination environments. Ten-membered rings with boat-boat conformations are also observed as are rhombic central M2O2 cores. The molecular structure of 3K in DMSO shows a higher degree of aggregation. It effectively comprises four K atoms, two ligand backbones and seven solvent molecules forming a central four-membered K2O2 ring perpendicular to an eight-membered structure formed also by K and O atoms spanning over the two ligand moieties.

Electron solvation by polar molecules: the interaction of Na atoms with solid methanol films studied with MIES and density functional theory calculations.

PubMed

Borodin, A; Höfft, O; Kahnert, U; Kempter, V; Ferro, Y; Allouche, A

2004-05-08

The interaction of Na atoms with CH(3)OH films was studied with metastable impact electron spectroscopy (MIES) under UHV conditions. The films were grown at 90(+/-10) K on tungsten substrates and exposed to Na. Na-induced formation of methoxy (CH(3)O) species takes place, and Na atoms become ionized. At small Na exposures the outermost solvent layer remains largely intact as concluded from the absence of MIES signals caused by the reaction products. However, emission from CH(3)O, located at the film surface, occurs at larger exposures. In the same exposure range also Na species can be detected at the surface. The spectral feature from 3s Na ionization occurs at an energetic position different from that found for metals or semiconductors. The results are compared with density functional theory calculations [see Y. Ferro, A. Allouche, and V. Kempter, J. Chem. Phys. 120, 8683 (2004), preceding paper]. Experiment and theory agree in the energetic positions of the main spectral features from the methanol and sodium ionization. The calculations suggest that the 3s Na emission observed experimentally originates from solvated 3s electrons which are located far from the Na core and become stabilized by solvent molecules. The simultaneous emergence of emission from CH(3)O and from solvated 3s electrons suggests that the delocalization and, consequently, the solvation play an important role in the Na-induced formation of CH(3)O from CH(3)OH. (c) 2004 American Institute of Physics.

Desorption induced by electronic transitions of Na from SiO2: relevance to tenuous planetary atmospheres.

NASA Astrophysics Data System (ADS)

Yakshinskiy, B. V.; Madey, T. E.

2000-04-01

The authors have studied the desorption induced by electronic transitions (DIET) of Na adsorbed on model mineral surfaces, i.e. amorphous, stoichiometric SiO2 films. They find that electron stimulated desorption (ESD) of atomic Na occurs for electron energy thresholds as low as ≡4 eV, that desorption cross-sections are high (≡1×10-19cm2 at 11 eV), and that desorbing atoms are 'hot', with suprathermal velocities. The estimated Na desorption rate from the lunar surface via ESD by solar wind electrons is a small fraction of the rate needed to sustain the Na atmosphere. However, the solar photon flux at energies ≥5 eV exceeds the solar wind electron flux by orders of magnitude; there are sufficient ultraviolet photons incident on the lunar surface to contribute substantially to the lunar Na atmosphere via PSD of Na from the surface.

The influence of coadsorbed sodium atoms on the chemisorption of benzoic acid on Si(100)-2×1

NASA Astrophysics Data System (ADS)

Bitzer, T.; Richardson, N. V.

1999-06-01

The adsorption of benzoic acid on Na-Si(100)-2×1 ( ΘNa=0.5) at room temperature leads to benzoate in a bidentate coordination. High-resolution electron energy loss spectroscopy spectra show an intense ν s(OCO) stretching vibration, which is characteristic for benzoate aligned perpendicular to the substrate surface. In contrast, we observe monodentate benzoate species following the exposure of Si(100)-2×1 to benzoic acid at room temperature. On both surfaces, the dissociated hydrogen atom bonds to one of the silicon surface atoms. Removal of benzoate from Na-Si(100)-2×1 is observed after heating the silicon substrate to 300°C for 1 min.

Location of Framework Al Atoms in the Channels of ZSM-5: Effect of the (Hydrothermal) Synthesis.

PubMed

Pashkova, Veronika; Sklenak, Stepan; Klein, Petr; Urbanova, Martina; Dědeček, Jiří

2016-03-14

(27) Al 3Q MAS NMR and UV/Vis spectroscopy with bare Co(II) ions as probes of Al pairs in the zeolite framework were employed to analyze the location of framework Al atoms in the channel system of zeolite ZSM-5. Furthermore, the effect of Na(+) ions together with tetrapropylammonium cation (TPA(+)) in the ZSM-5 synthesis gel on the location of Al in the channel system was investigated. Zeolites prepared using exclusively TPA(+) as a structure-directing agent (i.e., in the absence of Na(+) ions) led to 55-90% of Al atoms located at the channel intersection, regardless the presence or absence of Al pairs [Al-O-(Si-O)2 -Al sequences in one ring] in the zeolite framework. The presence of Na(+) ions in the synthesis gel did not modify the Al location at the channel intersection (55-95% of Al atoms) and led only to changes in i) the distribution of framework Al atoms between Al pairs (decrease) and single isolated Al atoms (increase), and ii) the siting of Al in distinguishable framework tetrahedral sites. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure-based assessment of disease-related mutations in human voltage-gated sodium channels.

PubMed

Huang, Weiyun; Liu, Minhao; Yan, S Frank; Yan, Nieng

2017-06-01

Voltage-gated sodium (Na v ) channels are essential for the rapid upstroke of action potentials and the propagation of electrical signals in nerves and muscles. Defects of Na v channels are associated with a variety of channelopathies. More than 1000 disease-related mutations have been identified in Na v channels, with Na v 1.1 and Na v 1.5 each harboring more than 400 mutations. Na v channels represent major targets for a wide array of neurotoxins and drugs. Atomic structures of Na v channels are required to understand their function and disease mechanisms. The recently determined atomic structure of the rabbit voltage-gated calcium (Ca v ) channel Ca v 1.1 provides a template for homology-based structural modeling of the evolutionarily related Na v channels. In this Resource article, we summarized all the reported disease-related mutations in human Na v channels, generated a homologous model of human Na v 1.7, and structurally mapped disease-associated mutations. Before the determination of structures of human Na v channels, the analysis presented here serves as the base framework for mechanistic investigation of Na v channelopathies and for potential structure-based drug discovery.

Nanoprecipitates and Their Strengthening Behavior in Al-Mg-Si Alloy During the Aging Process

NASA Astrophysics Data System (ADS)

Li, Hui; Liu, Wenqing

2017-04-01

The different nanoprecipitates formed in a 6061 aluminum alloy during aging at 453 K (180 °C), with or without 168 hours of pre-natural aging (NA), and the age-hardening response of the alloy were investigated by atom probe tomography (APT) and hardness testing. A hardness plateau developed between 2 and 8 hours in both the artificial aging (AA) and artificial aging with pre-natural aging (NAAA) samples. The hardness of NAAA samples was lower than that of AA samples when artificially aged for the same time. A 168-hour NA led to the formation of solute atom clusters in the matrix. The NA accelerated the precipitation kinetics of the following AA. The solute atom clusters gave the highest hardness increment per unit volume fraction. The β″ precipitates were dominant in the samples at the hardness plateau. The average normalized Mg:Si ratios of the solute atom clusters and GP zones were near 1. The average Mg:Si ratio of β″ precipitates increased from 1.3 to 1.5 upon aging for 2 hours. The microstructural evolution of samples with or without NA and its influence on the strengthening effects are discussed based on the experimental results.

NASICON-related Na3.4Mn0.4Fe1.6(PO4)3

PubMed Central

Yatskin, Michael M.; Strutynska, Nataliya Yu.; Baumer, Vyacheslav N.; Ogorodnyk, Ivan V.; Slobodyanik, Nikolay S.

2012-01-01

The solid solution, sodium [iron(III)/manganese(II)] tris­(orthophosphate), Na3.4Mn0.4Fe1.6(PO4)3, was obtained using a flux method. Its crystal structure is related to that of NASICON-type compounds. The [(Mn/Fe)2(PO4)3] framework is built up from an (Mn/Fe)O6 octa­hedron (site symmetry 3.), with a mixed Mn/Fe occupancy, and a PO4 tetra­hedron (site symmetry .2). The Na+ cations are distributed over two partially occupied sites in the cavities of the framework. One Na+ cation (site symmetry -3.) is surrounded by six O atoms, whereas the other Na+ cation (site symmetry .2) is surrounded by eight O atoms. PMID:22807697

Observation of Feshbach resonances between ultracold Na and Rb atoms

NASA Astrophysics Data System (ADS)

Wang, Fudong; Xiong, Dezhi; Li, Xiaoke; Wang, Dajun

2013-03-01

Absolute ground-state 23Na87Rb molecule has a large electric dipole moment of 3.3 Debye and its two body exchange chemical reaction is energetically forbidden at ultracold temperatures. It is thus a nice candidate for studying quantum gases with dipolar interactions. We have built an experiment setup to investigate ultracold collisions between Na and Rb atoms as a first step toward the production of ground state molecular samples. Ultracold mixtures are first obtained by evaporative cooling of Rb and sympathetic cooling of Na. They are then transferred to a crossed dipole trap and prepared in different spin combinations for Feshbach resonance study. Several resonances below 1000 G are observed with both atoms prepared in either | F = 1,mF = 1 > or | F = 1,mF = - 1 > hyperfine states. Most of them are within 30 G of predicted values§ based on potentials obtained by high quality molecular spectroscopy studies. This work is supported by RGC Hong Kong. § E. Tiemann, private communications

Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains.

PubMed

Liu, Chun-Sheng; An, Hui; Guo, Ling-Ju; Zeng, Zhi; Ju, Xin

2011-01-14

The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.

Synthesis and structure of heptaaqua(nitrilotris(methylenephosphonato))(dibarium)sodium monohydrate [Na(H{sub 2}O){sub 3}(μ{sup 6}-NH(CH{sub 2}PO{sub 3}){sub 3})(μ-H{sub 2}O){sub 3}Ba{sub 2}(H{sub 2}O)] · H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Somov, N. V., E-mail: somov@phys.unn.ru; Chausov, F. F., E-mail: xps@ftiudm.ru; Zakirova, R. M., E-mail: ftt@udsu.ru

Crystals of the monohydrate form of heptaaqua(nitrilotris(methylenephosphonato))(dibarium) sodium [Na(H{sub 2}O{sub )3}(µ{sup 6}-NH(CH{sub 2}PO{sub 3}){sub 3})(µ-H{sub 2}O){sub 3}Ba{sub 2}(H{sub 2}O)] · H{sub 2}O are obtained; space group P2{sub 1}/c, Z = 4; a = 13.9117(10) Å, b = 11.54030(10) Å, and c = 24.1784(17) Å, ß = 148.785(18)°. The Na atom is coordinated octahedrally by one oxygen atom of a phosphonate group and five water molecules, including two bridging molecules. Ba atoms occupy two inequivalent crystallographic positions with coordination number eight and nine. The coordination spheres of both Ba atoms include two water molecules. Each ligand is bound to one Namore » atom and five Ba atoms forming three Ba–O–P–O and five Ba–O–P–C–N–C–P–O chelate cycles. In addition to the coordination bonds, molecules, including the solvate water molecule, are involved in hydrogen bonds in the crystal packing.« less

Analytical characteristics of a continuum-source tungsten coil atomic absorption spectrometer.

PubMed

Rust, Jennifer A; Nóbrega, Joaquim A; Calloway, Clifton P; Jones, Bradley T

2005-08-01

A continuum-source tungsten coil electrothermal atomic absorption spectrometer has been assembled, evaluated, and employed in four different applications. The instrument consists of a xenon arc lamp light source, a tungsten coil atomizer, a Czerny-Turner high resolution monochromator, and a linear photodiode array detector. This instrument provides simultaneous multi-element analyses across a 4 nm spectral window with a resolution of 0.024 nm. Such a device might be useful in many different types of analyses. To demonstrate this broad appeal, four very different applications have been evaluated. First of all, the temperature of the gas phase was measured during the atomization cycle of the tungsten coil, using tin as a thermometric element. Secondly, a summation approach for two absorption lines for aluminum falling within the same spectral window (305.5-309.5 nm) was evaluated. This approach improves the sensitivity without requiring any additional preconcentration steps. The third application describes a background subtraction technique, as it is applied to the analysis of an oil emulsion sample. Finally, interference effects caused by Na on the atomization of Pb were studied. The simultaneous measurements of Pb and Na suggests that negative interference arises at least partially from competition between Pb and Na atoms for H2 in the gas phase.

Mercury exosphere. III: Energetic characterization of its sodium component

NASA Astrophysics Data System (ADS)

Leblanc, Francois; Chaufray, Jean-Yves; Doressoundiram, Alain; Berthelier, Jean-Jacques; Mangano, Valeria; López-Ariste, Arturo; Borin, Patrizia

2013-04-01

Mercury's sodium exosphere has been observed only few times with high spectral resolution from ground based observatories enabling the analysis of the emission spectra. These observations highlighted the energetic state of the sodium exospheric atoms relative to the surface temperature. More recently, the Doppler shift of the exospheric Na atoms was measured and interpreted as consistent with an exosphere moving outwards from the subsolar point (Potter, A.E., Morgan, T.H., Killen, R.E. [2009]. Icarus 204, 355-367). Using THEMIS solar telescope, we observed Mercury's sodium exosphere with very high spectral resolution at two opposite positions of its orbit. Using this very high spectral resolution and the scanning capabilities of THEMIS, we were able to reconstruct the 2D spatial distributions of the Doppler shifts and widths of the sodium atomic Na D2 and D1 lines. These observations revealed surprisingly large Doppler shift as well as spectral width consistent with previous observations. Starting from our 3D model of Mercury Na exosphere (Mercury Exosphere Global Circulation Model, Leblanc, F., Johnson, R.E. [2010]. Icarus 209, 280-300), we coupled this model with a 3D radiative transfer model described in a companion paper (Chaufray, J.Y., Leblanc, F. [2013]. Icarus, submitted for publication) which allows us to properly treat the non-maxwellian state of the simulated sodium exospheric population. Comparisons between THEMIS observations and simulations suggest that the previously observed energetic state of the Na exosphere might be essentially explained by a state of the Na exospheric atoms far from thermal equilibrium along with the Doppler shift dispersion of the Na atoms induced by the solar radiation pressure. However, the Doppler shift of the spectral lines cannot be explained by our modelling, suggesting either an exosphere spatially structured very differently than in our model or the inaccuracy of the spectral calibration when deriving the Doppler shift.

Electron- and Photon-stimulated Desorption of Alkali Atoms from Lunar Sample and a Model Mineral Surface

NASA Technical Reports Server (NTRS)

Yakshinskiy, B. V.; Madey, T. E.

2003-01-01

We report recent results on an investigation of source mechanisms for the origin of alkali atoms in the tenuous planetary atmospheres, with focus on non-thermal processes (photon stimulated desorption (PSD), electron stimulated desorption (ESD), and ion sputtering). Whereas alkaline earth oxides (MgO, CaO) are far more abundant in lunar samples than alkali oxides (Na2O, K2O), the atmosphere of the Moon contains easily measurable concentrations of Na and K, while Ca and Mg are undetected there; traces of Ca have recently been seen in the Moon's atmosphere (10-3 of Na). The experiments have included ESD, PSD and ion sputtering of alkali atoms from model mineral surface (amorphous SiO2) and from a lunar basalt sample obtained from NASA. The comparison is made between ESD and PSD efficiency of monovalent alkalis (Na, K) and divalent alkaline earths (Ba, Ca).The ultrahigh vacuum measurement scheme for ESD and PSD of Na atoms includes a highly sensitive alkali metal detector based on surface ionization, and a time-of-flight technique. For PSD measurements, a mercury arc light source (filtered and chopped) is used. We find that bombardment of the alkali covered surfaces by ultraviolet photons or by low energy electrons (E>4 eV) causes desorption of hot alkali atoms. This results are consistent with the model developed to explain our previous measurements of sodium desorption from a silica surface and from water ice: electron- or photon-induced charge transfer from the substrate to the ionic adsorbate causes formation of a neutral alkali atom in a repulsive configuration, from which desorption occurs. The two-electron charge transfer to cause desorption of divalent alkaline eath ions is a less likely process.The data support the suggestion that PSD by UV solar photons is a dominant source process for alkalis in the tenuous lunar atmosphere.

Direct sampling graphite furnace atomic absorption spectrometry - feasibility of Na and K determination in desalted crude oil

NASA Astrophysics Data System (ADS)

Seeger, Tassia S.; Machado, Eduarda Q.; Flores, Erico M. M.; Mello, Paola A.; Duarte, Fabio A.

2018-03-01

In this study, Na and K were determined in desalted crude oil by direct sampling graphite furnace atomic absorption spectrometry (DS-GF AAS), with the use of a Zeeman-effect background correction system with variable magnetic field. The analysis was performed in low and high sensitivity conditions. Sodium determination was performed in two low-sensitivity conditions: 1) main absorption line (589.0 nm), gas stop flow during the atomization step and 3-field dynamic mode (0.6-0.8 T); and 2) secondary absorption line (330.3 nm), gas stop flow during the atomization and 2-field mode (0.8 T). In K determination, some parameters, such as high-sensitivity mode, main absorption line (766.5 nm), gas stop flow during the atomization and 2-field mode (0.8 T), were used. Suitability of chemical modifiers, such as Pd and W-Ir was also evaluated. The heating program for Na and K was based on the pyrolysis and atomization curves. Calibration was performed by aqueous standards. Accuracy was evaluated by the analysis of Green Petroleum Coke (SRM NIST 2718) and Trace Elements in Fuel Oil (SRM NIST 1634c). Recovery tests were also performed and results were compared with those obtained by GF AAS after crude oil digestion by microwave-assisted digestion. The characteristic mass of Na was 17.1 pg and 0.46 ng in conditions 1 and 2, respectively, while the one of K was 1.4 pg. Limits of detection and quantification by DS-GF AAS were 30 and 40 ng g-1 for Na and 3.2 and 4.2 ng g-1 for K, respectively. Sodium and K were determined in three crude oil samples with API density ranging from 20.9 to 28.0. Sodium and K concentration ranged from 1.5 to 73 μg g-1 and from 23 to 522 ng g-1, respectively.

Effects of doping Na and Cl atom on electronic structure of silicene: Density functional theory calculation

NASA Astrophysics Data System (ADS)

Pamungkas, Mauludi Ariesto; Sobirin, Kafi; Abdurrouf

2018-04-01

Silicene is a material in which silicon atoms are packed in two-dimensional hexagonal lattice, similar to that of graphene. Compared to graphene, silicene has promising potential to be applied in microelectronic technology because of its compatibility with silicon comonly used in semiconducting devices. Natrium and chlorine are easy to extract and can be used as dopants in FET (Field Effect Transistor). In this work, the effects of adsorption energy and electronic structure of silicene to both natrium and chlorine atoms are calculated with Density Functional Theory (DFT). The results show that dopings of Na transform silicene which is initially semimetal into a metal. Then dopings of Cl Top-site transform silicene into a semiconducting material and doping of Na and Cl simultaneously transfoms silicene into a conducting material.

Spectroscopic properties of the molecular ions BeX+ (X=Na, K, Rb): forming cold molecular ions from an ion-atom mixture by stimulated Raman adiabatic process

NASA Astrophysics Data System (ADS)

Ladjimi, Hela; Sardar, Dibyendu; Farjallah, Mohamed; Alharzali, Nisrin; Naskar, Somnath; Mlika, Rym; Berriche, Hamid; Deb, Bimalendu

2018-07-01

In this theoretical work, we calculate potential energy curves, spectroscopic parameters and transition dipole moments of molecular ions BeX+ (X=Na, K, Rb) composed of alkaline ion Be and alkali atom X with a quantum chemistry approach based on the pseudopotential model, Gaussian basis sets, effective core polarisation potentials and full configuration interaction. We study in detail collisions of the alkaline ion and alkali atom in quantum regime. Besides, we study the possibility of the formation of molecular ions from the ion-atom colliding systems by stimulated Raman adiabatic process and discuss the parameters regime under which the population transfer is feasible. Our results are important for ion-atom cold collisions and experimental realisation of cold molecular ion formation.

Atomic-scale recognition of surface structure and intercalation mechanism of Ti3C2X.

PubMed

Wang, Xuefeng; Shen, Xi; Gao, Yurui; Wang, Zhaoxiang; Yu, Richeng; Chen, Liquan

2015-02-25

MXenes represent a large family of functionalized two-dimensional (2D) transition-metal carbides and carbonitrides. However, most of the understanding on their unique structures and applications stops at the theoretical suggestion and lack of experimental support. Herein, the surface structure and intercalation chemistry of Ti3C2X are clarified at the atomic scale by aberration-corrected scanning transmission electron microscope (STEM) and density functional theory (DFT) calculations. The STEM studies show that the functional groups (e.g., OH(-), F(-), O(-)) and the intercalated sodium (Na) ions prefer to stay on the top sites of the centro-Ti atoms and the C atoms of the Ti3C2 monolayer, respectively. Double Na-atomic layers are found within the Ti3C2X interlayer upon extensive Na intercalation via two-phase transition and solid-solution reactions. In addition, aluminum (Al)-ion intercalation leads to horizontal sliding of the Ti3C2X monolayer. On the basis of these observations, the previous monolayer surface model of Ti3C2X is modified. DFT calculations using the new modeling help to understand more about their physical and chemical properties. These findings enrich the understanding of the MXenes and shed light on future material design and applications. Moreover, the Ti3C2X exhibits prominent rate performance and long-term cycling stability as an anode material for Na-ion batteries.

Building one molecule from a reservoir of two atoms

NASA Astrophysics Data System (ADS)

Liu, L. R.; Hood, J. D.; Yu, Y.; Zhang, J. T.; Hutzler, N. R.; Rosenband, T.; Ni, K.-K.

2018-05-01

Chemical reactions typically proceed via stochastic encounters between reactants. Going beyond this paradigm, we combined exactly two atoms in a single, controlled reaction. The experimental apparatus traps two individual laser-cooled atoms [one sodium (Na) and one cesium (Cs)] in separate optical tweezers and then merges them into one optical dipole trap. Subsequently, photoassociation forms an excited-state NaCs molecule. The discovery of previously unseen resonances near the molecular dissociation threshold and measurement of collision rates are enabled by the tightly trapped ultracold sample of atoms. As laser-cooling and trapping capabilities are extended to more elements, the technique will enable the study of more diverse, and eventually more complex, molecules in an isolated environment, as well as synthesis of designer molecules for qubits.

Interaction of NaOH solutions with silica surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.

Sodium adsorption on silica surfaces depends on the solution counter-ion. Here, we use NaOH solutions to investigate basic environments. Sodium adsorption on hydroxylated silica surfaces from NaOH solutions were investigated through molecular dynamics with a dissociative force field, allowing for the development of secondary molecular species. Furthermore, across the NaOH concentrations (0.01 M – 1.0 M), ~50% of the Na + ions were concentrated in the surface region, developing silica surface charges between –0.01 C/m 2 (0.01 M NaOH) and –0.76 C/m 2 (1.0 M NaOH) due to surface site deprotonation. Five inner-sphere adsorption complexes were identified, including monodentate, bidentate,more » and tridentate configurations and two additional structures, with Na + ions coordinated by bridging oxygen and hydroxyl groups or water molecules. Coordination of Na + ions by bridging oxygen atoms indicates partial or complete incorporation of Na + ions into the silica surface. Residence time analysis identified that Na + ions coordinated by bridging oxygen atoms stayed adsorbed onto the surface four times longer than the mono/bi/tridentate species, indicating formation of relatively stable and persistent Na + ion adsorption structures. Such inner-sphere complexes form only at NaOH concentrations of > 0.5 M. Na + adsorption and lifetimes have implications for the stability of silica surfaces.« less

Interaction of NaOH solutions with silica surfaces

DOE PAGES

Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.

2018-01-16

Sodium adsorption on silica surfaces depends on the solution counter-ion. Here, we use NaOH solutions to investigate basic environments. Sodium adsorption on hydroxylated silica surfaces from NaOH solutions were investigated through molecular dynamics with a dissociative force field, allowing for the development of secondary molecular species. Furthermore, across the NaOH concentrations (0.01 M – 1.0 M), ~50% of the Na + ions were concentrated in the surface region, developing silica surface charges between –0.01 C/m 2 (0.01 M NaOH) and –0.76 C/m 2 (1.0 M NaOH) due to surface site deprotonation. Five inner-sphere adsorption complexes were identified, including monodentate, bidentate,more » and tridentate configurations and two additional structures, with Na + ions coordinated by bridging oxygen and hydroxyl groups or water molecules. Coordination of Na + ions by bridging oxygen atoms indicates partial or complete incorporation of Na + ions into the silica surface. Residence time analysis identified that Na + ions coordinated by bridging oxygen atoms stayed adsorbed onto the surface four times longer than the mono/bi/tridentate species, indicating formation of relatively stable and persistent Na + ion adsorption structures. Such inner-sphere complexes form only at NaOH concentrations of > 0.5 M. Na + adsorption and lifetimes have implications for the stability of silica surfaces.« less

Experimental Studies of the Formation/Deposition of Sodium Sulfate in/from Combustion Gases. [hot corrosion in gas turbine engines

NASA Technical Reports Server (NTRS)

Rosner, D. E.

1978-01-01

Processes related to the hot corrosion of gas turbine components were examined in two separate investigations. Monochromatic laser light was used to probe condensation onset and condensate film growth (via interference of reflected light) on electrically heated ribbons immersed in seeded, flat flame combustion product gases. Boron trichloride is used as the seed gas in these preliminary experiments conducted to obtain precise measurements of the dew point/deposition rates. Because of the importance of gaseous Na(g) as a precursor to NaSO4 formation, the kinetics and mechanisms of the heterogeneous reaction H(g) + NaCl(s) yields Na(g) + HCl(g) was studied using atomic absorption spectroscopy combined with microwave discharge-vacuum flow reactor techniques at moderate temperatures. Preliminary results indicate the H-atom attack of solid NaCl vaporization is negligible; hence the corresponding gas phase (homogeneous) reaction no role in the observed Na(g) production.

76 FR 65634 - Assistance to Foreign Atomic Energy Activities

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-24

... Nuclear Nonproliferation (NA-20), Office of Nonproliferation and International Security (NA-24), 1000... Administrator for Defense Nuclear Nonproliferation, National Nuclear Security Administration, U.S. Department of...

Sodium-induced ordering of the benzoate species on Si(100)-2×1: a combined HREELS, XPS and NEXAFS study

NASA Astrophysics Data System (ADS)

Bitzer, T.; Richardson, N. V.; Reiss, S.; Wühn, M.; Wöll, Ch.

2000-06-01

The structure of benzoate on Na/Si(100)-2×1 has been studied by high resolution electron energy loss spectroscopy, X-ray photoelectron spectroscopy and near edge X-ray adsorption fine structure spectroscopy. At room temperature, benzoic acid (C 6H 5COOH) chemisorbs on Na/Si(100)-2×1 through a cleavage of the OH bond in the carboxylic group. The benzoate molecules formed are bonded exclusively to the sodium atoms in a bidentate coordination, in which the oxygen atoms are equivalent. At room temperature, benzoate saturation on Na/Si(100)-2×1 is reached at a coverage of one benzoate species for each Na atom or silicon dimer. At this coverage, the molecules are tilted in polar direction by 62°±4° to the surface plane and azimuthally rotated by 41°±4° with respect to the [01 1] surface azimuth. We propose an adsorbate structure, in which the benzoate molecules are oriented parallel to each other in densely packed rows.

Following electron impact excitation of single (N, O, F, Ne, Na, Mg, Al, Si) atom L subshells ionization cross section calculations by using Lotz's equation

NASA Astrophysics Data System (ADS)

Aydinol, Mahmut

2017-02-01

L shell and L subshells ionization cross sections σL and σLi (i = 1, 2, 3) following electron impact on (N,O, F, Ne, Na, Mg, Al, Si) atoms calculated. By using Lotz' equation for nonrelativistic cases in Matlab σL and σLi cross section values obtained for ten electron impact(Eo) values in the range of ELi

Mechanical behavior of nanocrystalline NaCl islands on Cu(111).

PubMed

Bombis, Ch; Ample, F; Mielke, J; Mannsberger, M; Villagómez, C J; Roth, Ch; Joachim, C; Grill, L

2010-05-07

The mechanical response of ultrathin NaCl crystallites of nanometer dimensions upon manipulation with the tip of a scanning tunneling microscope (STM) is investigated, expanding STM manipulation to various nanostructuring modes of inorganic materials as cutting, moving, and cracking. In the light of theoretical calculations, our results reveal that atomic-scale NaCl islands can behave elastically and follow a classical Hooke's law. When the elastic limit of the nanocrystallites is reached, the STM tip induces atomic dislocations and consequently the regime of plastic deformation is entered. Our methodology is paving the way to understand the mechanical behavior and properties of other nanoscale materials.

Poly[[di-μ-aqua-(μ-4-formyl-2-meth­oxy­phenol­ato)disodium] 4-formyl-2-meth­oxy­phenolate

PubMed Central

Asghar, Muhammad Nadeem; Şahin, Onur; Arshad, Muhammad Nadeem; Mazhar, Uzma; Khan, Islam Ullah; Büyükgüngör, Orhan

2010-01-01

In the title coordination polymer, {[Na2(C8H7O3)(H2O)4](C8H7O3)}n, all the non-H atoms except the water O atoms lie on a crystallographic mirror plane. One sodium cation is bonded to four water O atoms and one vanillinate O atom in a distorted square-based pyramidal arrangement; the other Na+ ion is six-coordinated by four water O atoms and two vanillinate O atoms in an irregular geometry. One of the vanillinate anions is directly bonded to two sodium ions, whilst the other only inter­acts with the polymeric network by way of hydrogen bonds. In the crystal, a two-dimensional polymeric array is formed; this is reinforced by O—H⋯O hydrogen bonds, which generate R 2 1(6) and R 2 2(20) loops. PMID:21579628

Probing the atomic structure of metallic nanoclusters with the tip of a scanning tunneling microscope.

PubMed

Schouteden, Koen; Lauwaet, Koen; Janssens, Ewald; Barcaro, Giovanni; Fortunelli, Alessandro; Van Haesendonck, Chris; Lievens, Peter

2014-02-21

Preformed Co clusters with an average diameter of 2.5 nm are produced in the gas phase and are deposited under controlled ultra-high vacuum conditions onto a thin insulating NaCl film on Au(111). Relying on a combined experimental and theoretical investigation, we demonstrate visualization of the three-dimensional atomic structure of the Co clusters by high-resolution scanning tunneling microscopy (STM) using a Cl functionalized STM tip that can be obtained on the NaCl surface. More generally, use of a functionalized STM tip may allow for systematic atomic structure determination with STM of nanoparticles that are deposited on metal surfaces.

On NMR prediction of the effectiveness of p-phenylenediamine antioxidants

NASA Astrophysics Data System (ADS)

Puškárová, Ingrid; Šoral, Michal; Breza, Martin

2015-10-01

NMR shifts of N-phenyl-N‧-alkyl-p-phenylenediamines (PPD) in DMSO have been measured as well as evaluated by B3LYP calculations. According to Simon et al. Molar Antioxidant Effectiveness (AEM) of PPD antioxidants depends on the bond strength of hydrogens to amine nitrogens between aromatic rings (NA), to the side aliphatic chain nitrogens (NB) and to its neighboring tertiary carbon atoms (CT). AEM increases with NMR shifts of HA, HB, NA and probably also of CT atoms whereas NMR shifts of NB atoms exhibit a reverse trend. This is very surprising because similar reactions at A and B sites are supposed.

First-principles study of amorphous carbon: a promising candidate for Na-ion batteries

NASA Astrophysics Data System (ADS)

Kotsis, Konstantinos; Legrain, Fleur; Manzhos, Sergei

2015-03-01

The perspective of a widespread use of clean but intermittent sources of electricity (wind and solar) as well as that of hybrid electric vehicles calls for alternatives to Li-ion batteries as Li resources are limited. Na being abundant, cheap, and a relatively light and small atom, Na-ion batteries have attracted a lot of interest the past few years. However, while most of the Na-ion batteries studies focus on the positive electrode, the negative electrode remains little investigated and an efficient anode providing all a good capacity, a high cycle life, and a descent rate of charge/discharge, is still not available. The efficient electrode materials for Li, in particular diamond Si and graphite C, have been shown to not allow the intercalation of Na [1, 2]. Computational studies report positive intercalation energies [3, 4] and therefore suggest that the insertion of Na into the crystalline framework (C and Si) is thermodynamically not favored: Na atoms prefer to gather into Na clusters rather than to intercalate into the crystalline phase. Amorphization of Si was found to be a valid strategy to improve the interaction between Si and Na [3]. We investigate here the effects of amorphization of C on its storage properties vis-à-vis Na (as well as Li for reference).

Atomic-scale imaging of the dissolution of NaCl islands by water at low temperature

NASA Astrophysics Data System (ADS)

Peng, Jinbo; Guo, Jing; Ma, Runze; Meng, Xiangzhi; Jiang, Ying

2017-03-01

The dissolution of sodium chloride (NaCl) in water is a frequently encountered process in our daily lives. While the NaCl dissolution process in liquid water has been extensively studied, whether and how the dissolution occurs below the freezing point is still not clear. Using a low-temperature scanning tunneling microscope (STM), here we were able to directly visualize the dissolution of Au-supported NaCl (0 0 1) bilayer islands by water at atomic level. We found that the single water molecule on the STM tip can assist the extraction of single Na+ from the NaCl surface even at 5 K, while leaving the Cl- intact. When covered with a full water monolayer, the NaCl islands started to dissolve from the step edges and also showed evidence of dissolution inside the terraces as the temperature was raised up to 145 K. At 155 K, the water molecules completely desorbed from the surface, which was accompanied with the decomposition and restructuring of the bilayer NaCl islands. Those results suggest that the dissolution of NaCl may occur well below the freezing point at the ice/NaCl interfaces and is mainly driven by the interaction between the water molecules and the Na+, which is in clear contrast with the NaCl dissolution in liquid water.

The Extent of Disorder among Charge-balancing Cations in Silicate Glasses and Melts: Spectroscopic Analysis and ab initio Molecular Orbital Calculations

NASA Astrophysics Data System (ADS)

Lee, S.; Doyle, C. S.; Stebbins, J. F.

2001-12-01

Aluminosilicate melts are one of the dominant components in upper mantle and crust. Essential to the thermodynamic and transport properties of these systems is the full understanding on the atomic arrangements and the extent of disorder. Recent quantification of the extent of disorder among 'framework cations' in silicate melts using NMR provided improved prospects on the atomic structure of the glasses and melt and their corresponding properties and allowed the degree of randomness to be evaluated in terms of the degree of Al-avoidance (Q) and degree of phase separations (P) (Lee and Stebbins, J. Phys. Chem. B 104, 4091; Lee and Stebbins, GCA in press). Quantitative estimation of the extent of disorder among 'charge-balancing cations' including Na in aluminosilicate glasses, however, has remained an unsolved problem and these cations have often been assumed to be randomly distributed. Here, we explore the intermediate range order around Na in charge-balanced aluminosilicate glasses using Na-23 NMR and Near-edge X-ray absorption fine structure (NEXAFS) with full multiple scattering (FMS) simulations combined with ab initio molecular orbital calculations. We also quantify the extent of disorder in charge balancing cations as a function of Na-O bond length (d(Na-O)) distribution with composition and present a structural model favoring ordered Na distributions. Peak position in Na-23 magic angle spinning (MAS) spectra of aluminosilicate glasses with varying R (Si/Al) at 14.1 T varies from -10.28 ppm (R = 0.7) to -19.98 ppm (R = 6). These results suggest that average d(Na-O) increases with increasing R, which is confirmed by Na-23 multiple quantum MAS spectra where the chemical shift moves toward lower frequency with increasing Si and shows the individual Gaussian components of Na-O distributions such as Na-(Al-O-Al), Na-(Si-O-Al) and Na-(Si-O-Si). Calculated d(Na-(Al-O-Al)) of 2.57 Å is shorter than d(Na-(Si-O-Si)) of 2.88 Å. Strong compositional dependence is further manifested in Na K-edge NEXAFS spectra for aluminosilicate glasses that are characterized by two main peaks at about 1057 ev (A) and 1062 ev (B). The intensity ratio between peak A and B increases with increasing R, which is consistent with our FMS simulations of model clusters with R and implies that the Na has rather well ordered oxygen coordination and Na-O distribution depends on the types of nearby framework cations. The potential energy surfaces for model six-member rings (NaAl2Si4O6(OH)12, with and without Al-O-Al) were calculated using ab initio calculations at the HF/6-311G(d) level in order to investigate the equilibrium atomic configurations around Na. The results manifest the varying bonding preference of Na to different framework oxygens. Na is located at single deep and narrow basin in potential energy surfaces. The motion of Na is therefore restricted to near equilibrium position even at higher temperature contrary to conventional random distribution model with moderate Na mobility, demonstrating that dynamics of Na should be associated with the collective motions of framework cations and oxygens. In this study, we provide new insights into the nature of disorder in charge-balancing cations in silicate glasses using spectroscopy combined with simulations, highlighting more complete, atomic-level understanding on the dynamic processes in silicate magmas.

Surface initiated atom transfer radical polymerization grafting of sodium styrene sulfonate from titanium and silicon substrates.

PubMed

Foster, Rami N; Keefe, Andrew J; Jiang, Shaoyi; Castner, David G

2013-11-01

This study investigates the grafting of poly-sodium styrene sulfonate (pNaSS) from trichlorosilane/10-undecen-1-yl 2-bromo-2-methylpropionate functionalized Si and Ti substrates by atom transfer radical polymerization (ATRP). The composition, molecular structure, thickness, and topography of the grafted pNaSS films were characterized with x-ray photoelectron spectroscopy (XPS), time-of-flight secondary ion mass spectrometry (ToF-SIMS), variable angle spectroscopic ellipsometry (VASE), and atomic force microscopy (AFM), respectively. XPS and ToF-SIMS results were consistent with the successful grafting of a thick and uniform pNaSS film on both substrates. VASE and AFM scratch tests showed the films were between 25 and 49 nm thick on Si, and between 13 and 35 nm thick on Ti. AFM determined root-mean-square roughness values were ∼2 nm on both Si and Ti substrates. Therefore, ATRP grafting is capable of producing relatively smooth, thick, and chemically homogeneous pNaSS films on Si and Ti substrates. These films will be used in subsequent studies to test the hypothesis that pNaSS-grafted Ti implants preferentially adsorb certain plasma proteins in an orientation and conformation that modulates the foreign body response and promotes formation of new bone.

Surface initiated atom transfer radical polymerization grafting of sodium styrene sulfonate from titanium and silicon substrates

PubMed Central

Foster, Rami N.; Keefe, Andrew J.; Jiang, Shaoyi; Castner, David G.

2013-01-01

This study investigates the grafting of poly-sodium styrene sulfonate (pNaSS) from trichlorosilane/10-undecen-1-yl 2-bromo-2-methylpropionate functionalized Si and Ti substrates by atom transfer radical polymerization (ATRP). The composition, molecular structure, thickness, and topography of the grafted pNaSS films were characterized with x-ray photoelectron spectroscopy (XPS), time-of-flight secondary ion mass spectrometry (ToF-SIMS), variable angle spectroscopic ellipsometry (VASE), and atomic force microscopy (AFM), respectively. XPS and ToF-SIMS results were consistent with the successful grafting of a thick and uniform pNaSS film on both substrates. VASE and AFM scratch tests showed the films were between 25 and 49 nm thick on Si, and between 13 and 35 nm thick on Ti. AFM determined root-mean-square roughness values were ∼2 nm on both Si and Ti substrates. Therefore, ATRP grafting is capable of producing relatively smooth, thick, and chemically homogeneous pNaSS films on Si and Ti substrates. These films will be used in subsequent studies to test the hypothesis that pNaSS-grafted Ti implants preferentially adsorb certain plasma proteins in an orientation and conformation that modulates the foreign body response and promotes formation of new bone. PMID:24482558

The effects of Na on high pressure phases of CuIn(0.5)Ga(0.5)Se(2) from ab initio calculation.

PubMed

Pluengphon, P; Bovornratanaraks, T; Vannarat, S; Pinsook, U

2012-03-07

The effects of Na atoms on high pressure structural phase transitions of CuIn(0.5)Ga(0.5)Se(2) (CIGS) were studied by an ab initio method using density functional theory. At ambient pressure, CIGS is known to have chalcopyrite (I42d) structure. The high pressure phase transitions of CIGS were proposed to be the same as the order in the CuInSe(2) phase transitions which are I42d → Fm3m → Cmcm structures. By using the mixture atoms method, the Na concentration in CIGS was studied at 0.1, 1.0 and 6.25%. The positive mixing enthalpy of Na at In/Ga sites (Na(InGa)) is higher than that of Na at Cu sites (Na(Cu)). It confirmed previous studies that Na preferably substitutes on the Cu sites more than the (In, Ga) sites. From the energy-volume curves, we found that the effect of the Na substitutes is to reduce the hardness of CIGS under high pressure. The most significant effects occur at 6.25% Na. We also found that the electronic density of states of CIGS near the valence band maximum is increased noticeably in the chalcopyrite phase. The band gap is close in the cubic and orthorhombic phases. Also, the Na(Cu)-Se bond length in the chalcopyrite phase is significantly reduced at 6.25% Na, compared with the pure Cu-Se bond length. Consequently, the energy band gap in this phase is wider than in pure CIGS, and the gap increased at the rate of 31 meV GPa(-1) under pressure. The Na has a small effect on the transition pressure. The path of transformation from the cubic to orthorhombic phase was derived. The Cu-Se plane in the cubic phase displaced relatively parallel to the (In, Ga)-Se plane by 18% in order to transform to the Cmcm phase. The enthalpy barrier is 0.020 eV/atom, which is equivalent to a thermal energy of 248 K. We predicted that Fm3m and Cmcm can coexist in some pressure range.

Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach.

PubMed

Stratford, Joshua M; Mayo, Martin; Allan, Phoebe K; Pecher, Oliver; Borkiewicz, Olaf J; Wiaderek, Kamila M; Chapman, Karena W; Pickard, Chris J; Morris, Andrew J; Grey, Clare P

2017-05-31

The alloying mechanism of high-capacity tin anodes for sodium-ion batteries is investigated using a combined theoretical and experimental approach. Ab initio random structure searching (AIRSS) and high-throughput screening using a species-swap method provide insights into a range of possible sodium-tin structures. These structures are linked to experiments using both average and local structure probes in the form of operando pair distribution function analysis, X-ray diffraction, and 23 Na solid-state nuclear magnetic resonance (ssNMR), along with ex situ 119 Sn ssNMR. Through this approach, we propose structures for the previously unidentified crystalline and amorphous intermediates. The first electrochemical process of sodium insertion into tin results in the conversion of crystalline tin into a layered structure consisting of mixed Na/Sn occupancy sites intercalated between planar hexagonal layers of Sn atoms (approximate stoichiometry NaSn 3 ). Following this, NaSn 2 , which is predicted to be thermodynamically stable by AIRSS, forms; this contains hexagonal layers closely related to NaSn 3 , but has no tin atoms between the layers. NaSn 2 is broken down into an amorphous phase of approximate composition Na 1.2 Sn. Reverse Monte Carlo refinements of an ab initio molecular dynamics model of this phase show that the predominant tin connectivity is chains. Further reaction with sodium results in the formation of structures containing Sn-Sn dumbbells, which interconvert through a solid-solution mechanism. These structures are based upon Na 5-x Sn 2 , with increasing occupancy of one of its sodium sites commensurate with the amount of sodium added. ssNMR results indicate that the final product, Na 15 Sn 4 , can store additional sodium atoms as an off-stoichiometry compound (Na 15+x Sn 4 ) in a manner similar to Li 15 Si 4 .

Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach

DOE PAGES

Stratford, Joshua M.; Mayo, Martin; Allan, Phoebe K.; ...

2017-05-04

Here, the alloying mechanism of high-capacity tin anodes for sodium-ion batteries is investigated using a combined theoretical and experimental approach. Ab initio random structure searching (AIRSS) and high-throughput screening using a species-swap method provide insights into a range of possible sodium–tin structures. These structures are linked to experiments using both average and local structure probes in the form of operando pair distribution function analysis, X-ray diffraction, and 23Na solid-state nuclear magnetic resonance (ssNMR), along with ex situ 119Sn ssNMR. Through this approach, we propose structures for the previously unidentified crystalline and amorphous intermediates. The first electrochemical process of sodium insertionmore » into tin results in the conversion of crystalline tin into a layered structure consisting of mixed Na/Sn occupancy sites intercalated between planar hexagonal layers of Sn atoms (approximate stoichiometry NaSn 3). Following this, NaSn 2, which is predicted to be thermodynamically stable by AIRSS, forms; this contains hexagonal layers closely related to NaSn 3, but has no tin atoms between the layers. NaSn 2 is broken down into an amorphous phase of approximate composition Na 1.2Sn. Reverse Monte Carlo refinements of an ab initio molecular dynamics model of this phase show that the predominant tin connectivity is chains. Further reaction with sodium results in the formation of structures containing Sn–Sn dumbbells, which interconvert through a solid-solution mechanism. These structures are based upon Na 5–xSn 2, with increasing occupancy of one of its sodium sites commensurate with the amount of sodium added. ssNMR results indicate that the final product, Na 15Sn 4, can store additional sodium atoms as an off-stoichiometry compound (Na 15+xSn 4) in a manner similar to Li 15Si 4.« less

Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stratford, Joshua M.; Mayo, Martin; Allan, Phoebe K.

Here, the alloying mechanism of high-capacity tin anodes for sodium-ion batteries is investigated using a combined theoretical and experimental approach. Ab initio random structure searching (AIRSS) and high-throughput screening using a species-swap method provide insights into a range of possible sodium–tin structures. These structures are linked to experiments using both average and local structure probes in the form of operando pair distribution function analysis, X-ray diffraction, and 23Na solid-state nuclear magnetic resonance (ssNMR), along with ex situ 119Sn ssNMR. Through this approach, we propose structures for the previously unidentified crystalline and amorphous intermediates. The first electrochemical process of sodium insertionmore » into tin results in the conversion of crystalline tin into a layered structure consisting of mixed Na/Sn occupancy sites intercalated between planar hexagonal layers of Sn atoms (approximate stoichiometry NaSn 3). Following this, NaSn 2, which is predicted to be thermodynamically stable by AIRSS, forms; this contains hexagonal layers closely related to NaSn 3, but has no tin atoms between the layers. NaSn 2 is broken down into an amorphous phase of approximate composition Na 1.2Sn. Reverse Monte Carlo refinements of an ab initio molecular dynamics model of this phase show that the predominant tin connectivity is chains. Further reaction with sodium results in the formation of structures containing Sn–Sn dumbbells, which interconvert through a solid-solution mechanism. These structures are based upon Na 5–xSn 2, with increasing occupancy of one of its sodium sites commensurate with the amount of sodium added. ssNMR results indicate that the final product, Na 15Sn 4, can store additional sodium atoms as an off-stoichiometry compound (Na 15+xSn 4) in a manner similar to Li 15Si 4.« less

Doping the alkali atom: an effective strategy to improve the electronic and nonlinear optical properties of the inorganic Al12N12 nanocage.

PubMed

Niu, Min; Yu, Guangtao; Yang, Guanghui; Chen, Wei; Zhao, Xingang; Huang, Xuri

2014-01-06

Under ab initio computations, several new inorganic electride compounds with high stability, M@x-Al12N12 (M = Li, Na, and K; x = b66, b64, and r6), were achieved for the first time by doping the alkali metal atom M on the fullerene-like Al12N12 nanocage, where the alkali atom is located over the Al-N bond (b66/b64 site) or six-membered ring (r6 site). It is revealed that independent of the doping position and atomic number, doping the alkali atom can significantly narrow the wide gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) (EH-L = 6.12 eV) of the pure Al12N12 nanocage in the range of 0.49-0.71 eV, and these doped AlN nanocages can exhibit the intriguing n-type characteristic, where a high energy level containing the excess electron is introduced as the new HOMO orbital in the original gap of pure Al12N12. Further, the diffuse excess electron also brings these doped AlN nanostructures the considerable first hyperpolarizabilities (β0), which are 1.09 × 10(4) au for Li@b66-Al12N12, 1.10 × 10(4), 1.62 × 10(4), 7.58 × 10(4) au for M@b64-Al12N12 (M = Li, Na, and K), and 8.89 × 10(5), 1.36 × 10(5), 5.48 × 10(4) au for M@r6-Al12N12 (M = Li, Na, and K), respectively. Clearly, doping the heavier Na/K atom over the Al-N bond can get the larger β0 value, while the reverse trend can be observed for the series with the alkali atom over the six-membered ring, where doping the lighter Li atom can achieve the larger β0 value. These fascinating findings will be advantageous for promoting the potential applications of the inorganic AlN-based nanosystems in the new type of electronic nanodevices and high-performance nonlinear optical (NLO) materials.

Analysis of Nanoprecipitates in a Na-Doped PbTe-SrTe Thermoelectric Material with a High Figure of Merit.

PubMed

Kim, Yoon-Jun; Zhao, Li-Dong; Kanatzidis, Mercouri G; Seidman, David N

2017-07-05

The dimensionless figure of merit, ZT, of bulk thermoelectric materials depends mainly on the transport properties of charge carriers and heat-carrying phonons. PbTe-4 mol % SrTe doped with 2 mol % Na (Pb 0.94 Na 0.02 Sr 0.04 Te) is a nanostructured material system that exhibits a ZT higher than 2. The precipitate size distribution of SrTe precipitates is believed to play a key role. This raises the question of whether its performance is limited by precipitate coarsening (Ostwald ripening) at elevated temperatures. Herein, we utilize an atom-probe tomography (APT) to study the number density and mean radii of precipitates in concert with partial radial distribution functions (RDFs) of individual atoms. We find that the SrTe precipitates actually contain oxygen: SrTe 1-x O x . We correlate this information with the overall ZT performance, specifically focusing on the electrical and lattice thermal conductivities after isothermal heat treatments at 300 and 400 °C for 7 days, followed by furnace cooling. Comparison of the samples annealed at 400 and 300 °C demonstrates significant coarsening of SrTe 1-x O x precipitates as well as strong segregation of oxygen impurities in the SrTe 1-x O x precipitates. Additionally, on the basis of the partial RDFs, the Na dopant atoms cluster with other Na atoms as well as with Pb, Te, and Sr atoms; clustering depends strongly on the annealing temperature and concomitantly affects the overall ZT values. We found that the coarsening slightly increases the lattice thermal conductivity and also increases the electrical conductivity, thereby having little or even a beneficial effect on the ZT values. Importantly, these findings demonstrate that APT enables quantitative analyses in three dimensions of the PbTe-4 mol % SrTe samples in addition to correlation of their properties with the thermoelectric performance.

Atomic layer deposition of (K,Na)(Nb,Ta)O{sub 3} thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sønsteby, Henrik Hovde, E-mail: henrik.sonsteby@kjemi.iuio.no; Nilsen, Ola; Fjellvåg, Helmer

2016-07-15

Thin films of complex alkali oxides are frequently investigated due to the large range of electric effects that are found in this class of materials. Their piezo- and ferroelectric properties also place them as sustainable lead free alternatives in optoelectronic devices. Fully gas-based routes for deposition of such compounds are required for integration into microelectronic devices that need conformal thin films with high control of thickness- and composition. The authors here present a route for deposition of materials in the (K,Na)(Nb,Ta)O{sub 3}-system, including the four end members NaNbO{sub 3}, KNbO{sub 3}, NaTaO{sub 3}, and KTaO{sub 3}, using atomic layer depositionmore » with emphasis on control of stoichiometry in such mixed quaternary and quinary compunds.« less

Extended Fenske-Hall LCAO MO calculations of core-level shifts in solid P compounds

NASA Astrophysics Data System (ADS)

Franke, R.; Chassé, T.; Reinhold, J.; Streubel, P.; Szargan, R.

1997-08-01

Extended Fenske-Hall LCAO-MO ΔSCF calculations on solids modelled as H-pseudoatom saturated clusters are reported. The computational results verify the experimentally obtained initial-state (effective atomic charges, Madelung potential) and relaxation-energy contributions to the XPS phosphorus core-level binding energy shifts measured in Na 3PO 3S, Na 3PO 4, Na 2PO 3F and NH 4PF 6 in reference to red phosphorus. It is shown that the different initial-state contributions observed in the studied phosphates are determined by local and nonlocal terms while the relaxation-energy contributions are mainly dependent on the nature of the nearest neighbors of the phosphorus atom.

Neutron diffraction studies of the Na-ion battery electrode materials NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yahia, H. Ben; Essehli, R., E-mail: ressehli@qf.org.qa; Avdeev, M.

The new compounds NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} were synthesized by sol-gel method and their crystal structures were determined by using neutron powder diffraction data. These compounds were characterized by galvanometric cycling and cyclic voltammetry. NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} crystallize with a stuffed α-CrPO{sub 4}-type structure. The structure consists of a 3D-framework made of octahedra and tetrahedra that are sharing corners and/or edges generating channels along [100] and [010], in which the sodium atoms are located. Of significance, in the structuresmore » of NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} a statistical disorder Ni{sup 2+}/Cr{sup 3+} was observed on both the 8g and 4a atomic positions, whereas in NaCoCr{sub 2}(PO{sub 4}){sub 3} the statistical disorder Co{sup 2+}/Cr{sup 3+} was only observed on the 8g atomic position. When tested as negative electrode materials, NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} delivered specific capacities of 352, 385, and 368 mA h g{sup −1}, respectively, which attests to the electrochemical activity of sodium in these compounds. - Highlights: • NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} were synthesized by sol-gel method. • The crystal structures were determined by using neutron powder diffraction data. • The three compounds crystallize with a stuffed α-CrPO{sub 4}-type structure. • The three compounds were tested as anodes in sodium-ion batteries. • Relatively high specific capacities were obtained for these compounds.« less

Major and trace element concentrations in samples from 72275 and 72255. [chemical composition of lunar rocks

NASA Technical Reports Server (NTRS)

Haskin, L. A.; Blanchard, D. P.; Korotev, R.; Jacobs, J. W.; Brannon, J. A.; Herrmann, A. G.

1974-01-01

Analytical data have been obtained for Co, Sc, Hf, Zn, Cr, Ga, Rb, Cs, Ni, major elements, and rare earth elements in eight samples from boulder 1. The data for trace elements were obtained by radiochemical neutron activation analysis. Major elements, except Na and Mn, were obtained by atomic absorption spectral photometry. Values for Na and Mn were obtained by neutron activation analysis of the same powder that was later dissolved to provide the atomic absorption analyses.

Laser-induced fluorescence detection strategies for sodium atoms and compounds in high-pressure combustors

NASA Technical Reports Server (NTRS)

Weiland, Karen J. R.; Wise, Michael L.; Smith, Gregory P.

1993-01-01

A variety of laser-induced fluorescence schemes were examined experimentally in atmospheric pressure flames to determine their use for sodium atom and salt detection in high-pressure, optically thick environments. Collisional energy transfer plays a large role in fluorescence detection. Optimum sensitivity, at the parts in 10 exp 9 level for a single laser pulse, was obtained with the excitation of the 4p-3s transition at 330 nm and the detection of the 3d-3p fluorescence at 818 nm. Fluorescence loss processes, such as ionization and amplified spontaneous emission, were examined. A new laser-induced atomization/laser-induced fluorescence detection technique was demonstrated for NaOH and NaCl. A 248-nm excimer laser photodissociates the salt molecules present in the seeded flames prior to atom detection by laser-induced fluorescence.

The Local Atomic Structure and Chemical Bonding in Sodium Tin Phases

DOE PAGES

Baggetto, Loic; Bridges, Craig A.; Jumas, Dr. Jean-Claude; ...

2014-09-25

To understand these electrochemically-derived materials we have reinvestigated the formation of Na-Sn alloys to identify all the phases which form when x ≥ 1 (NaxSn) and characterized the local bonding around the Sn atoms with X-ray diffraction, 119Sn M ssbauer spectroscopy, and X-ray absorption spectroscopies. The results from the well-defined crystallographic materials were compared to the spectroscopic measurements of the local Sn structures in the electrochemically prepared materials. The reinvestigation of the Na-Sn compounds yields a number of new results: (i) Na 7Sn 3 is a new thermodynamically-stable phase with a rhombohedral structure and R-3m space group; (ii) orthorhombic Namore » 9Sn 4 (Cmcm) has relatively slow formation kinetics suggesting why it does not form at room temperature during the electrochemical reaction; (iii) orthorhombic Na 14.78Sn 4 (Pnma), better described as Na 16-xSn 4, is Na-richer than cubic Na 15Sn 4 (I-43d). Characterization of electrochemically prepared Na-Sn alloys indicate that, at the exception of Na 7Sn 3 and Na 15Sn 4, different crystal structures than similar Na-Sn compositions prepared via classic solid state reactions are formed. These phases are composed of disordered structures characteristic of kinetic-driven solid-state amorphization reactions. In these structures, Sn coordinates in asymmetric environments, which differ significantly from the environments present in Na-Sn model compounds.« less

Mutant N143P Reveals How Na[superscript +] Activates Thrombin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Niu, Weiling; Chen, Zhiwei; Bush-Pelc, Leslie A.

2010-01-12

The molecular mechanism of thrombin activation by Na{sup +} remains elusive. Its kinetic formulation requires extension of the classical Botts-Morales theory for the action of a modifier on an enzyme to correctly account for the contribution of the E*, E, and E:Na{sup +} forms. The extended scheme establishes that analysis of k{sub cat} unequivocally identifies allosteric transduction of Na{sup +} binding into enhanced catalytic activity. The thrombin mutant N143P features no Na{sup +}-dependent enhancement of k{sub cat} yet binds Na{sup +} with an affinity comparable to that of wild type. Crystal structures of the mutant in the presence and absencemore » of Na{sup +} confirm that Pro{sup 143} abrogates the important H-bond between the backbone N atom of residue 143 and the carbonyl O atom of Glu{sup 192}, which in turn controls the orientation of the Glu{sup 192}-Gly{sup 193} peptide bond and the correct architecture of the oxyanion hole. We conclude that Na{sup +} activates thrombin by securing the correct orientation of the Glu{sup 192}-Gly{sup 193} peptide bond, which is likely flipped in the absence of cation. Absolute conservation of the 143-192 H-bond in trypsin-like proteases and the importance of the oxyanion hole in protease function suggest that this mechanism of Na{sup +} activation is present in all Na{sup +}-activated trypsin-like proteases.« less

Cd (II) and holodirected lead (II) 3D-supramolecular coordination polymers based on nicotinic acid: Structure, fluorescence property and photocatalytic activity

NASA Astrophysics Data System (ADS)

Etaiw, Safaa El-din H.; Abd El-Aziz, Dina M.; Marie, Hassan; Ali, Elham

2018-05-01

Two new supramolecular coordination polymers namely {[Cd(NA)2(H2O)]}, SCP 1 and {[Pb(NA)2]}, SCP 2, (NA = nicotinate ligand) were synthesized by self-assembly method and structurally characterized by different analytical and spectroscopic methods. Single-crystal X-ray diffraction showed that SCP 1 extend in three dimensions containing bore structure where the 3D- network is constructed via interweaving zigzag chains. The Cd atom coordinates to (O4N2) atoms forming distorted-octahedral configuration. The structure of SCP 2 extend down the projection of the b-axis creating parallel zigzag 1D-chains connected by μ2-O2 atoms and H-bonds forming a holodirected lead (II) hexagonal bi-pyramid configuration. SCP 2 extend to 3D-network via coordinate and hydrogen bonds. The thermal stability, photoluminescence properties, photocatalytic activity for the degradation of methylene blue dye (MB) under UV-irradiation and sunlight irradiation were also studied.

DFT STUDY OF HYDROGEN STORAGE ON Li- AND Na-DOPED C59B HETEROFULLERENE

NASA Astrophysics Data System (ADS)

Zahedi, Ehsan; Mozaffari, Majid

2014-05-01

Effect of light alkali metal (Li and Na) decorated on the C59B heterofullerene for hydrogen storage is considered using DFT-MPW1PW91 method. Results show that Li and Na atoms strongly prefer to adsorb on top of five-member and six-member ring where a carbon atom is replaced by a boron atom. Significant charge transfer from the alkali metal to the C59B compensates for the electron deficiency of C59B and makes the latter aromatic in nature. Corrected binding energies of hydrogen molecule on the alkali-doped C59B using counterpoise method, structural properties and NBO analysis indicate that first hydrogen molecule is adsorbed physically and does not support minimal conditions of DOE requirement. Finally, positive values of binding energies for the adsorption of a second hydrogen molecule show that alkali doped C59B are capable of storing a maximum of one hydrogen molecule.

Optimization of classical nonpolarizable force fields for OH(-) and H3O(+).

PubMed

Bonthuis, Douwe Jan; Mamatkulov, Shavkat I; Netz, Roland R

2016-03-14

We optimize force fields for H3O(+) and OH(-) that reproduce the experimental solvation free energies and the activities of H3O(+) Cl(-) and Na(+) OH(-) solutions up to concentrations of 1.5 mol/l. The force fields are optimized with respect to the partial charge on the hydrogen atoms and the Lennard-Jones parameters of the oxygen atoms. Remarkably, the partial charge on the hydrogen atom of the optimized H3O(+) force field is 0.8 ± 0.1|e|--significantly higher than the value typically used for nonpolarizable water models and H3O(+) force fields. In contrast, the optimal partial charge on the hydrogen atom of OH(-) turns out to be zero. Standard combination rules can be used for H3O(+) Cl(-) solutions, while for Na(+) OH(-) solutions, we need to significantly increase the effective anion-cation Lennard-Jones radius. While highlighting the importance of intramolecular electrostatics, our results show that it is possible to generate thermodynamically consistent force fields without using atomic polarizability.

Structure of H2Ti3O7 and its evolution during sodium insertion as anode for Na ion batteries.

PubMed

Eguía-Barrio, Aitor; Castillo-Martínez, Elizabeth; Zarrabeitia, Maider; Muñoz-Márquez, Miguel A; Casas-Cabanas, Montse; Rojo, Teófilo

2015-03-14

H2Ti3O7 was prepared as a single phase material by ionic exchange from Na2Ti3O7. The complete ionic exchange was confirmed by (1)H and (23)Na solid state Nuclear Magnetic Resonance (NMR). The atomic positions of H2Ti3O7 were obtained from the Rietveld refinement of powder X-ray diffraction (PXRD) and neutron diffraction experimental data, the latter collected at two different wavelengths to precisely determine the hydrogen atomic positions in the structure. All H(+) cations are hydrogen bonded to two adjacent [Ti3O7](2-) layers leading to the gliding of the layers and lattice centring with respect to the parent Na2Ti3O7. In contrast with a previous report where protons were located in two different positions of H2Ti3O7, 3 types of proton positions were found. Two of the three types of proton are bonded to the only oxygen linked to a single titanium atom forming an H-O-H angle close to that of the water molecule. H2Ti3O7 is able to electrochemically insert Na(+). The electrochemical insertion of sodium into H2Ti3O7 starts with a solid solution regime of the C-centred phase. Then, between 0.6 and 1.2 inserted Na(+) the reaction proceeds through a two phase reaction and a plateau at 1.3 V vs. Na(+)/Na is observed in the voltage-composition curve. The second phase resembles the primitive Na2Ti3O7 cell as detected by in situ PXRD. Upon oxidation, from 0.9 to 2.2 V, the PXRD pattern remains mostly unchanged probably due to H(+) removal instead of Na(+), with the capacity quickly fading upon cycling. Conditioning H2Ti3O7 for two cycles at 0.9-2.2 V before cycling in the 0.05-1.6 V range yields similar specific capacity and better retention than the original Na2Ti3O7 in the same voltage range.

Infrared (1-12 μm) atomic and molecular emission signatures from energetic materials using laser-induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Kumi Barimah, E.; Hömmerich, U.; Brown, E.; Yang, C. S.-C.; Trivedi, S. B.; Jin, F.; Wijewarnasuriya, P. S.; Samuels, A. C.; Snyder, A. P.

2013-05-01

Laser-induced breakdown spectroscopy (LIBS) is a powerful analytical technique to detect the elemental composition of solids, liquids, and gases in real time. For example, recent advances in UV-VIS LIBS have shown great promise for applications in chemical, biological, and explosive sensing. The extension of conventional UVVIS LIBS to the near-IR (NIR), mid-IR (MIR) and long wave infrared (LWIR) regions (~1-12 μm) offers the potential to provide additional information due to IR atomic and molecular signatures. In this work, a Q-switched Nd: YAG laser operating at 1064 nm was employed as the excitation source and focused onto several chlorate and nitrate compounds including KClO3, NaClO3, KNO3, and NaNO3 to produce intense plasma at the target surface. IR LIBS studies on background air, KCl , and NaCl were also included for comparison. All potassium and sodium containing samples revealed narrow-band, atomic-like emissions assigned to transitions of neutral alkali-metal atoms in accordance with the NIST atomic spectra database. In addition, first evidence of broad-band molecular LIBS signatures from chlorate and nitrate compounds were observed at ~10 μm and ~7.3 μm, respectively. The observed molecular emissions showed strong correlation with FTIR absorption spectra of the investigated materials.

Characterization and corrosion behaviour of CoNi alloys obtained by mechanical alloying

DOE Office of Scientific and Technical Information (OSTI.GOV)

Olvera, S.; Universidad Autónoma de Madrid, Facultad de Ciencias, Departamento de Química-Física Aplicada, 28049 Madrid; Sánchez-Marcos, J.

2014-07-01

CoNi alloys including Co{sub 30}Ni{sub 70}, Co{sub 50}Ni{sub 50} and Co{sub 70}Ni{sub 30} were prepared via mechanical alloying using Co and Ni powders. The crystallinity and short-range order were studied using X-ray diffraction and X-ray absorption spectroscopy. The results show that the milling process increases the number of vacancies, especially around the Co atoms, while the milling time decreases the crystalline size and enhances the crystallinity. X-ray photoelectron spectroscopy was used to characterise the chemical composition of the samples surface. The magnetic properties were analysed using zero-field cooling, field cooling and a magnetic hysteresis loops. The magnetic saturation moment ismore » approximately 1.05 μ{sub B}/atom; this value decreases with the mechanical alloying time, and it is proportional to the cobalt concentration. The polarization and impedance curves in different media (NaCl, H{sub 2}SO{sub 4} and NaOH) showed similar corrosion resistance values. The corrosion resistance increased in the order NaCl, H{sub 2}SO{sub 4} and NaOH. A good passivation layer was formed in NaOH due to the cobalt and nickel oxides on the particle surfaces. - Highlights: • Ni{sub x}Co{sub 100-x} alloys were synthesized by mechanical alloying • Milling time decrease size and enhances crystallinity. • Oxygen is not present in a significant percentage in bulk but is detected on the surface. • Magnetic saturation moment is 1.05 mB/atom and decrease with mechanical allowing time • Corrosion resistance is higher in NaOH than in NaCl or HCl solutions.« less

Crystal structure of a new polar borate Na{sub 2}Ce{sub 2}[BO{sub 2}(OH)][BO{sub 3}]{sub 2} · H{sub 2}O with isolated boron triangles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Topnikova, A. P.; Belokoneva, E. L., E-mail: elbel@geol.msu.ru; Dimitrova, O. V.

2016-11-15

Crystals of a new polar borate Na{sub 2}Ce{sub 2}[BO{sub 2}(OH)][BO{sub 3}]{sub 2} · H{sub 2}O were prepared by hydrothermal synthesis. The crystals are orthorhombic, a = 7.2295(7) Å, b = 11.2523(8) Å, c = 5.1285(6) Å, Z = 2, sp. gr. C2mm (Amm2), R = 0.0253. The formula of the compound was derived from the structure determination. The Ce and Na atoms are coordinated by nine and six O atoms, respectively. The Ce position is split, and a small amount of Ce is incorporated into the Na1 site with the isomorphous substitution for Na. The anionic moieties exist as isolatedmore » BO{sub 3} and BO{sub 2}(OH) triangles. The planes of the BO{sub 2}(OH) triangles with mm2 symmetry are parallel to the ab plane. The planes of the BO{sub 3} triangles with m symmetry are perpendicular to the ab plane and are rotated in a diagonal way. The splitting of the Ce positions and the polar arrangement of the BO{sub 2}(OH) triangles, water molecules, and Na atoms are observed along the polar a axis. The new structure is most similar to the new borate NaCa{sub 4}[BO{sub 3}]{sub 3} (sp. gr. Ama2), in which triangles of one type are arranged in a polar fashion along the c axis. Weak nonlinear-optical properties of both polar borates are attributed to the quenching of the second-harmonic generation due to the mutually opposite orientation of two-thirds of B triangles in the unit cell.« less

Determination of germanium by AAS in chloride-containing matrices.

PubMed

Anwari, M A; Abbasi, H U; Volkan, M; Ataman, O Y

1996-06-01

Interference effects of NaCl on the ET-AAS determination of Ge have been studied. The use of several matrix modifiers to alleviate this problem such as Ni and Zn perchlorates and nitrates, nitric acid, ammonium nitrate are reported. The stabilizing effect of Zn and Ni perchlorates allows the use of high pretreatment temperatures. NaCl is thus thermally volatilized from the atomizer by employing pretreatment temperatures higher than 1500 degrees C resulting in an improved sensitivity. Germanium levels in zinc plant slag samples, have been determined and compared to those obtained for the same samples spiked with NaCl with platform and wall atomization using nickel perchlorate as a matrix modifier. The results were compared with those from a hydride generation system equipped with a liquid nitrogen trap. The recoveries for germanium have been almost complete and amount to 99% for the original slag samples and 80% for 15% (w/w) NaCl containing spiked samples.

Theoretical Aspect of Low Pressure Discharges in Simple Gasses

DTIC Science & Technology

1994-03-28

electrons, ions and atoms satisfies the relation: NeNi /Na - [exp-Ei/T]GeGi/Ga (5.7) where Ei ionization energy and Ga - 7.*jgjaexp -{(Eja-Eoa)/T) (5.8) for...ionization with recombination gives neni /na = aiOWi (5.14) while balancing photoionization with radiative recombination gives neni /na = apl/jp (5.15

Collisional transfer of population and orientation in NaK

NASA Astrophysics Data System (ADS)

Wolfe, C. M.; Ashman, S.; Bai, J.; Beser, B.; Ahmed, E. H.; Lyyra, A. M.; Huennekens, J.

2011-05-01

Collisional satellite lines with |ΔJ| ≤ 58 have been identified in recent polarization spectroscopy V-type optical-optical double resonance (OODR) excitation spectra of the Rb2 molecule [H. Salami et al., Phys. Rev. A 80, 022515 (2009)]. Observation of these satellite lines clearly requires a transfer of population from the rotational level directly excited by the pump laser to a neighboring level in a collision of the molecule with an atomic perturber. However to be observed in polarization spectroscopy, the collision must also partially preserve the angular momentum orientation, which is at least somewhat surprising given the extremely large values of ΔJ that were observed. In the present work, we used the two-step OODR fluorescence and polarization spectroscopy techniques to obtain quantitative information on the transfer of population and orientation in rotationally inelastic collisions of the NaK molecules prepared in the 2(A)1Σ+(v' = 16, J' = 30) rovibrational level with argon and potassium perturbers. A rate equation model was used to study the intensities of these satellite lines as a function of argon pressure and heat pipe oven temperature, in order to separate the collisional effects of argon and potassium atoms. Using a fit of this rate equation model to the data, we found that collisions of NaK molecules with potassium atoms are more likely to transfer population and destroy orientation than collisions with argon atoms. Collisions with argon atoms show a strong propensity for population transfer with ΔJ = even. Conversely, collisions with potassium atoms do not show this ΔJ = even propensity, but do show a propensity for ΔJ = positive compared to ΔJ = negative, for this particular initial state. The density matrix equations of motion have also been solved numerically in order to test the approximations used in the rate equation model and to calculate fluorescence and polarization spectroscopy line shapes. In addition, we have measured rate coefficients for broadening of NaK 31Π ← 2(A)1Σ+spectral lines due to collisions with argon and potassium atoms. Additional broadening, due to velocity changes occurring in rotationally inelastic collisions, has also been observed.

Collisional transfer of population and orientation in NaK.

PubMed

Wolfe, C M; Ashman, S; Bai, J; Beser, B; Ahmed, E H; Lyyra, A M; Huennekens, J

2011-05-07

Collisional satellite lines with |ΔJ| ≤ 58 have been identified in recent polarization spectroscopy V-type optical-optical double resonance (OODR) excitation spectra of the Rb(2) molecule [H. Salami et al., Phys. Rev. A 80, 022515 (2009)]. Observation of these satellite lines clearly requires a transfer of population from the rotational level directly excited by the pump laser to a neighboring level in a collision of the molecule with an atomic perturber. However to be observed in polarization spectroscopy, the collision must also partially preserve the angular momentum orientation, which is at least somewhat surprising given the extremely large values of ΔJ that were observed. In the present work, we used the two-step OODR fluorescence and polarization spectroscopy techniques to obtain quantitative information on the transfer of population and orientation in rotationally inelastic collisions of the NaK molecules prepared in the 2(A)(1)Σ(+)(v' = 16, J' = 30) rovibrational level with argon and potassium perturbers. A rate equation model was used to study the intensities of these satellite lines as a function of argon pressure and heat pipe oven temperature, in order to separate the collisional effects of argon and potassium atoms. Using a fit of this rate equation model to the data, we found that collisions of NaK molecules with potassium atoms are more likely to transfer population and destroy orientation than collisions with argon atoms. Collisions with argon atoms show a strong propensity for population transfer with ΔJ = even. Conversely, collisions with potassium atoms do not show this ΔJ = even propensity, but do show a propensity for ΔJ = positive compared to ΔJ = negative, for this particular initial state. The density matrix equations of motion have also been solved numerically in order to test the approximations used in the rate equation model and to calculate fluorescence and polarization spectroscopy line shapes. In addition, we have measured rate coefficients for broadening of NaK 3(1)Π ← 2(A)(1)Σ(+)spectral lines due to collisions with argon and potassium atoms. Additional broadening, due to velocity changes occurring in rotationally inelastic collisions, has also been observed.

Building one molecule from a reservoir of two atoms.

PubMed

Liu, L R; Hood, J D; Yu, Y; Zhang, J T; Hutzler, N R; Rosenband, T; Ni, K-K

2018-05-25

Chemical reactions typically proceed via stochastic encounters between reactants. Going beyond this paradigm, we combined exactly two atoms in a single, controlled reaction. The experimental apparatus traps two individual laser-cooled atoms [one sodium (Na) and one cesium (Cs)] in separate optical tweezers and then merges them into one optical dipole trap. Subsequently, photoassociation forms an excited-state NaCs molecule. The discovery of previously unseen resonances near the molecular dissociation threshold and measurement of collision rates are enabled by the tightly trapped ultracold sample of atoms. As laser-cooling and trapping capabilities are extended to more elements, the technique will enable the study of more diverse, and eventually more complex, molecules in an isolated environment, as well as synthesis of designer molecules for qubits. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Electron- and photon-stimulated desorption of atomic hydrogen from radiation-modified alkali halide surfaces

NASA Astrophysics Data System (ADS)

Hudson, L. T.; Tolk, N. H.; Bao, C.; Nordlander, P.; Russell, D. P.; Xu, J.

2000-10-01

The desorption yields of excited hydrogen atoms from the surfaces of KCl, KBr, NaCl, NaF, and LiF have been measured as a function of incident photon and electron energy and flux, time of irradiation, dosing pressure of H2 and sample temperature. As these surfaces are exposed to H2 gas during electron or photon bombardment, the fluorescence from excited hydrogen atoms ejected from the surface is monitored. The desorption yields are found to be contingent upon surface damage induced by the incident particle radiation, leading to dissociative adsorption at surface sites containing an excess of alkali metal. A desorption mechanism is presented in which incident electrons or photons induce a valence excitation to a neutral, antibonding state of the surface alkali hydride molecule complex, leading to the desorption of hydrogen atoms possessing several eV of kinetic energy.

Atomic-Scale Factors of Combustion Nanocatalysts

DTIC Science & Technology

2014-03-27

AFRL-OSR-VA-TR-2014-0122 ATOMIC- SCALE PRINCIPLES OF COMBUSTION NANOCATALYSIS Uzi Landman GEORGIA TECH RESEARCH CORPORATION Final Report 05/19/2014...Prescribed by ANSI Std. Z39.18 27-03-2014 Final 01-06-2008 - 31-12-2013 MURI 08) - ATOMIC- SCALE PRINCIPLES OF COMBUSTION NANOCATALYSIS N/A FA9550-08...of predictive capabilities, addressing the creation, characterization, atomic- scale manipulations, and control of nanometer- scale catalytic systems

On the clathrate form of elemental silicon, Si 136: preparation and characterisation of Na xSi 136 ( x→0)

NASA Astrophysics Data System (ADS)

Ammar, Abdelaziz; Cros, Christian; Pouchard, Michel; Jaussaud, Nicolas; Bassat, Jean-Marc; Villeneuve, Gérard; Duttine, Mathieu; Ménétrier, Michel; Reny, Edouard

2004-05-01

The clathrate form of silicon, Si 136 (otherwise known as Si 34), having a residual sodium content as low as 35 ppm (i.e., x˜0.0058 in Na xSi 136), has been prepared by thermal decomposition of NaSi under high vacuum, followed by several other treatments under vacuum, and completed by repeated reactions with iodine. The residual amount of sodium has been determined by a combination of analytic and spectroscopic methods involving XRD, electron probe microanalysis, atomic absorption, NMR and EPR. This latter technique proved to be very appropriate to the characterisation of very diluted sodium atoms in such clathrate structure and to the quantitative determination of its residual concentration.

The Spectroscopy and Thermochemistry of Na and Na2.

ERIC Educational Resources Information Center

McSwiney, H. D.; And Others

1989-01-01

Presented is an experiment to show the connection between spectroscopy and thermochemistry by examining the spectra of atomic sodium and diatomic sodium. Background information; a description of the apparatus; procedures; calculations; and energy diagrams are included. (CW)

Stimulated emission by hybrid transitions via a heteronuclear molecule

NASA Astrophysics Data System (ADS)

Dinev, S. G.; Khadzhikhristov, G. B.; Stefanov, I. L.

1990-03-01

An atomic emission, identified as a four-wave parametric emission and stimulated by collision assisted hybrid transition via a heteronuclear molecule, is presented together with a diagram of excitation and emission for the relevant K and NaK energy levels. The cascading emission from the excited 7S or 5D levels to lower-lying atomic states is considered to be insignificant. The dependence of the red signal and the NaK fluorescence on the pump energy is investigated, and the results can be used to indicate the onset of a stimulated process.

Modification of thermal and electronic properties of bilayer graphene by using slow Na+ ions

NASA Astrophysics Data System (ADS)

Ryu, Mintae; Lee, Paengro; Kim, Jingul; Park, Heemin; Chung, Jinwook

2016-12-01

Bilayer graphene (BLG) has an extensive list of industrial applications in graphene-based nanodevices such as energy storage devices, flexible displays, and thermoelectric devices. By doping slow Na+ ions on Li-intercalated BLG, we find significantly improved thermal and electronic properties of BLG by using angle-resolved photoemission and high-resolution core level spectroscopy (HRCLS) with synchrotron photons. Our HRCLS data reveal that the adsorbed Na+ ions on a BLG produced by Li-intercalation through single layer graphene (SLG) spontaneously intercalate below the BLG, and substitute Li atoms to form Na-Si bonds at the SiC interface while preserving the same phase of BLG. This is in sharp contrast with no intercalation of Na+ ions on SLG though neutral Na atoms intercalate. The Na+-induced BLG is found to be stable upon heating up to T = 400 °C, but returns to SLG when heated at T d = 500 °C. The evolution of the π-bands upon doping the Na+ ions followed by thermal annealing shows that the carrier concentration of the π-band may be artificially controlled without damaging the Dirac nature of the π-electrons. The doubled desorption temperature from that (T d = 250 °C) of the Na-intercalated SLG together with the electronic stability of the Na+-intercalated BLG may find more practical and effective applications in advancing graphene-based thermoelectric devices and anode materials for rechargeable batteries.

Peierls instability as the insulating origin of the Na/Si(111)-(3 × 1) surface with a Na coverage of 2/3 monolayers

NASA Astrophysics Data System (ADS)

Kang, Myung Ho; Kwon, Se Gab; Jung, Sung Chul

2018-03-01

Density functional theory (DFT) calculations are used to investigate the insulating origin of the Na/Si(111)-(3 × 1) surface with a Na coverage of 2/3 monolayers. In the coverage definition, one monolayer refers to one Na atom per surface Si atom, so this surface contains an odd number of electrons (i.e., three Si dangling-bond electrons plus two Na electrons) per 3 × 1 unit cell. Interestingly, this odd-electron surface has been ascribed to a Mott-Hubbard insulator to account for the measured insulating band structure with a gap of about 0.8 eV. Here, we instead propose a Peierls instability as the origin of the experimental band gap. The concept of Peierls instability is fundamental in one-dimensional metal systems but has not been taken into account in previous studies of this surface. Our DFT calculations demonstrate that the linear chain structure of Si dangling bonds in this surface is energetically unstable with respect to a × 2 buckling modulation, and the buckling-induced band gap of 0.79 eV explains well the measured insulating nature.

Polarization Spectroscopy and Collisions in NaK

NASA Astrophysics Data System (ADS)

Wolfe, C. M.; Ashman, S.; Huennekens, J.; Beser, B.; Bai, J.; Lyyra, A. M.

2009-05-01

We report current work to study transfer of population and orientation in collisions of NaK molecules with argon and potassium atoms using polarization labeling (PL) and laser-induced fluorescence (LIF) spectroscopy. In the PL experiment, a circularly polarized pump laser excites a specific NaK A^1&+circ;(v=16, J) <- X^1&+circ;(v=0, J±1) transition, creating an orientation (non-uniform MJ level distribution) in both levels. The linear polarized probe laser is scanned over various 3^1π(v=8, J' ±1) <- A^1&+circ;(v=16, J') transitions. The probe laser passes through a crossed linear polarizer before detection, and signal is recorded if the probe laser polarization has been modified by the vapor (which occurs when it comes into resonance with an oriented level). In addition to strong direct transitions (J' = J), we also observe weak collisional satellite lines (J' = J±n with n = 1, 2, 3, ...) indicating that orientation is transferred to adjacent rotational levels during a collision. An LIF experiment (with linear polarized pump and probe beams) gives information on the collisional transfer of population. From these data, cross sections for both processes can be determined. We experimentally distinguish collisions of NaK with argon atoms from collisions with alkali atoms.

Synthesis, Crystal Structure, and Topology-Symmetry Analysis of a New Modification of NaIn[IO3]4

NASA Astrophysics Data System (ADS)

Belokoneva, E. L.; Karamysheva, A. S.; Dimitrova, O. V.; Volkov, A. S.

2018-01-01

Crystals of new iodate NaIn[IO3]4 were prepared by the hydrothermal synthesis. The unit cell parameters are a = 7.2672(2) Å, b = 15.2572(6) Å, c = 15.0208(6) Å, β = 101.517(3)°, sp. gr. P21/ c. The formula was determined during the structure determination and refinement of a twinned crystal based on a set of reflections from the atomic planes of the major individual. The refinement with anisotropic displacement parameters was performed for both twin components to the final R factor of 0.050. The In and Na atoms are in octahedral coordination formed by oxygen atoms. The oxygen octahedra are arranged into columns by sharing edges, and the columns are connected by isolated umbrella-like [IO3]- groups to form layers. The new structure is most similar to the isoformular iodate NaIn[IO3]4, which crystallizes in the same sp. gr. P21/ c and is structurally similar, but has a twice smaller unit cell and is characterized by another direction of the monoclinic axis. The structural similarity and difference between the two phases were studied by topologysymmetry analysis. The formation of these phases is related to different combinations of identical one-dimensional infinite chains of octahedra.

Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries.

PubMed

Razavi, Razieh; Abrishamifar, Seyyed Milad; Rajaei, Gholamreza Ebrahimzadeh; Kahkha, Mohammad Reza Rezaei; Najafi, Meysam

2018-02-21

The applicability of C 44 , B 22 N 22 , Ge 44 , and Al 22 P 22 nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al 22 P 22 would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al 21 P 22 with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery. Graphical abstract The results of a theoretical investigation indicated that Al 22 P 22 is a better candidate for a high-performance anode material in metal-ion batteries than Ge 44 is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom.

A first-principles study of hydrogen storage capacity based on Li-Na-decorated silicene.

PubMed

Sheng, Zhe; Wu, Shujing; Dai, Xianying; Zhao, Tianlong; Hao, Yue

2018-05-23

Surface decoration with alkali metal adatoms has been predicted to be promising for silicene to obtain high hydrogen storage capacity. Herein, we performed a detailed study of the hydrogen storage properties of Li and Na co-decorated silicene (Li-Na-decorated silicene) based on first-principles calculations using van der Waals correction. The hydrogen adsorption behaviors, including the adsorption order, the maximum capacity, and the corresponding mechanism were analyzed in detail. Our calculations show that up to three hydrogen molecules can firmly bind to each Li atom and six for each Na atom, respectively. The hydrogen storage capacity is estimated to be as high as 6.65 wt% with a desirable average adsorption energy of 0.29 eV/H2. It is confirmed that both the charge-induced electrostatic interaction and the orbital hybridizations play a great role in hydrogen storage. Our results may enhance our fundamental understanding of the hydrogen storage mechanism, which is of great importance for the practical application of Li-Na-decorated silicene in hydrogen storage.

Measurements of stretch lengths of gold mono-atomic wires covered with 1,6-hexanedithiol in 0.1 M NaClO4 with an electrochemical scanning tunneling microscope.

PubMed

Sun, Jian; Akiba, Uichi; Fujihira, Masamichi

2008-09-01

Stretch lengths of pure gold mono-atomic wires have been studied recently with an electrochemical scanning tunneling microscope (STM). Here, we will report a study of stretch lengths of gold mono-atomic wires with and without 1,6-hexanedithiol (HDT) using the STM break-junction method. First, the stretch length was measured as a function of electrode potentials of a bare Au(111) substrate and a gold STM tip in a 0.1 M NaClO4 aqueous solution. Second, a self-assembled monolayer (SAM) was fabricated on an Au(111) substrate by dipping the substrate into a 1 mM HDT ethanol solution. At last, we measured the stretch length of gold mono-atomic wires on a substrate covered with the SAM in place of the bare Au(111) substrate. We compared the electrode potential dependence of the stretch lengths of gold mono-atomic wires covered with and without HDT. We will discuss the effect of the electrode potential on the stretch lengths by taking account of electrocapillarity of gold mono-atomic wires.

Atomic scale chemical tomography of human bone

NASA Astrophysics Data System (ADS)

Langelier, Brian; Wang, Xiaoyue; Grandfield, Kathryn

2017-01-01

Human bone is a complex hierarchical material. Understanding bone structure and its corresponding composition at the nanometer scale is critical for elucidating mechanisms of biomineralization under healthy and pathological states. However, the three-dimensional structure and chemical nature of bone remains largely unexplored at the nanometer scale due to the challenges associated with characterizing both the structural and chemical integrity of bone simultaneously. Here, we use correlative transmission electron microscopy and atom probe tomography for the first time, to our knowledge, to reveal structures in human bone at the atomic level. This approach provides an overlaying chemical map of the organic and inorganic constituents of bone on its structure. This first use of atom probe tomography on human bone reveals local gradients, trace element detection of Mg, and the co-localization of Na with the inorganic-organic interface of bone mineral and collagen fibrils, suggesting the important role of Na-rich organics in the structural connection between mineral and collagen. Our findings provide the first insights into the hierarchical organization and chemical heterogeneity in human bone in three-dimensions at its smallest length scale - the atomic level. We demonstrate that atom probe tomography shows potential for new insights in biomineralization research on bone.

Reversible emission evolution from Ag activated zeolite Na-A upon dehydration/hydration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Hui, E-mail: linh8112@163.com, E-mail: fujii@eedept.kobe-u.ac.jp; Imakita, Kenji; Fujii, Minoru, E-mail: linh8112@163.com, E-mail: fujii@eedept.kobe-u.ac.jp

2014-11-24

Reversible emission evolution of thermally treated Ag activated zeolite Na-A upon dehydration/hydration in vacuum/water vapor was observed. The phenomenon was observed even for the sample with low Ag{sup +}-Na{sup +} exchanging (8.3%), indicating that the emission from Ag activated zeolites may not come from Ag clusters while from the surrounding coordinated Ag{sup +} ions or Ag{sup 0} atoms. It was disclosed that the characteristic yellow-green emission at ∼560 ± 15 nm is strongly associated with the coordinating water molecules to the Ag{sup +} ions or Ag{sup 0} atoms, which is clear evidence for that the efficient emission from Ag activated zeolites may notmore » originate from the quantum confinement effect.« less

The sodium exosphere and magnetosphere of Mercury

NASA Astrophysics Data System (ADS)

Ip, W.-H.

1986-05-01

Following the recent optical discovery of intense sodium D-line emission from Mercury, the scenario of an extended exosphere of sodium and other metallic atoms is explored. It is shown that the strong effect of solar radiation pressure acceleration would permit the escape of Na atoms from Mercury's surface even if they are ejected at a velocity lower than the surface escape velocity. Fast photoionization of the Na atoms is effective in limiting the tailward extension of the sodium exosphere, however. The subsequent loss of the photoions to the magnetosphere could be a significant source of the magnetospheric plasma. The recirculation of the magnetospheric charged particles to the planetary surface could also play an important role in maintaining an extended sodium exosphere as well as a magnetosphere of sputtered metallic ions.

Complementary Characterization of Cu(In,Ga)Se₂ Thin-Film Photovoltaic Cells Using Secondary Ion Mass Spectrometry, Auger Electron Spectroscopy, and Atom Probe Tomography.

PubMed

Jang, Yun Jung; Lee, Jihye; Jeong, Jeung-Hyun; Lee, Kang-Bong; Kim, Donghwan; Lee, Yeonhee

2018-05-01

To enhance the conversion performance of solar cells, a quantitative and depth-resolved elemental analysis of photovoltaic thin films is required. In this study, we determined the average concentration of the major elements (Cu, In, Ga, and Se) in fabricated Cu(In,Ga)Se2 (CIGS) thin films, using inductively coupled plasma atomic emission spectroscopy, X-ray fluorescence, and wavelengthdispersive electron probe microanalysis. Depth profiling results for CIGS thin films with different cell efficiencies were obtained using secondary ion mass spectrometry and Auger electron spectroscopy to compare the atomic concentrations. Atom probe tomography, a characterization technique with sub-nanometer resolution, was used to obtain three-dimensional elemental mapping and the compositional distribution at the grain boundaries (GBs). GBs are identified by Na increment accompanied by Cu depletion and In enrichment. Segregation of Na atoms along the GB had a beneficial effect on cell performance. Comparative analyses of different CIGS absorber layers using various analytical techniques provide us with understanding of the compositional distributions and structures of high efficiency CIGS thin films in solar cells.

Controlling the electronic structure of graphene using surface-adsorbate interactions

DOE PAGES

Matyba, Piotr; Carr, Adra; Chen, Cong; ...

2015-07-15

Hybridization of atomic orbitals in graphene on Ni(111) opens up a large energy gap of ≈2.8eV between nonhybridized states at the K point. Here we use alkali-metal adsorbate to reduce and even eliminate this energy gap, and also identify a new mechanism responsible for decoupling graphene from the Ni substrate without intercalation of atomic species underneath. Using angle-resolved photoemission spectroscopy and density functional theory calculations, we show that the energy gap is reduced to 1.3 eV due to moderate decoupling after adsorption of Na on top of graphene. Calculations confirm that after adsorption of Na, graphene bonding to Ni ismore » much weaker due to a reduced overlap of atomic orbitals, which results from n doping of graphene. Finally, we show that the energy gap is eliminated by strong decoupling resulting in a quasifreestanding graphene, which is achieved by subsequent intercalation of the Na underneath graphene. Furthermore, the ability to partially decouple graphene from a Ni substrate via n doping, with or without intercalation, suggests that the graphene-to-substrate interaction could be controlled dynamically.« less

Electrostatic Interactions Govern "Odd/Even" Effects in Water-Induced Gemini Surfactant Self-Assembly.

PubMed

Mantha, Sriteja; McDaniel, Jesse G; Perroni, Dominic V; Mahanthappa, Mahesh K; Yethiraj, Arun

2017-01-26

Gemini surfactants comprise two single-tailed surfactants connected by a linker at or near the hydrophilic headgroup. They display a variety of water-concentration-dependent lyotropic liquid crystal morphologies that are sensitive to surfactant molecular structure and the nature of the headgroups and counterions. Recently, an interesting dependence of the aqueous-phase behavior on the length of the linker has been discovered; odd-numbered linker length surfactants exhibit characteristically different phase diagrams than even-numbered linker surfactants. In this work, we investigate this "odd/even effect" using computer simulations, focusing on experimentally studied gemini dicarboxylates with Na + counterions, seven nonterminal carbon atoms in the tails, and either three, four, five, or six carbon atoms in the linker (denoted Na-73, Na-74, Na-75, and Na-76, respectively). We find that the relative electrostatic repulsion between headgroups in the different morphologies is correlated with the qualitative features of the experimental phase diagrams, predicting destabilization of hexagonal phases as the cylinders pack close together at low water content. Significant differences in the relative headgroup orientations of Na-74 and Na-76 compared to those of Na-73 and Na-75 surfactants lead to differences in linker-linker packing and long-range headgroup-headgroup electrostatic repulsion, which affects the delicate electrostatic balance between the hexagonal and gyroid phases. Much of the fundamental insight presented in this work is enabled by the ability to computationally construct and analyze metastable phases that are not observable in experiments.

Mixed Conducting Electrodes for Better AMTEC Cells

NASA Technical Reports Server (NTRS)

Ryan, Margaret; Williams, Roger; Homer, Margie; Lara. Liana

2003-01-01

Electrode materials that exhibit mixed conductivity (that is, both electronic and ionic conductivity) have been investigated in a continuing effort to improve the performance of the alkali metal thermal-to-electric converter (AMTEC). These electrode materials are intended primarily for use on the cathode side of the sodium-ion-conducting solid electrolyte of a sodium-based AMTEC cell. They may also prove useful in sodium-sulfur batteries, which are under study for use in electric vehicles. An understanding of the roles played by the two types of conduction in the cathode of a sodium-based AMTEC cell is prerequisite to understanding the advantages afforded by these materials. In a sodium-based AMTEC cell, the anode face of an anode/solid-electrolyte/cathode sandwich is exposed to Na vapor at a suitable pressure. Upon making contact with the solid electrolyte on the anode side, Na atoms oxidize to form Na+ ions and electrons. Na+ ions then travel through the electrolyte to the cathode. Na+ ions leave the electrolyte at the cathode/electrolyte interface and are reduced by electrons that have been conducted through an external electrical load from the anode to the cathode. Once the Na+ ions have been reduced to Na atoms, they travel through the cathode to vaporize into a volume where the Na vapor pressure is much lower than it is on the anode side. Thus, the cathode design is subject to competing requirements to be thin enough to allow transport of sodium to the low-pressure side, yet thick enough to afford adequate electronic conductivity. The concept underlying the development of the present mixed conducting electrode materials is the following: The constraint on the thickness of the cathode can be eased by incorporating Na+ -ionconducting material to facilitate transport of sodium through the cathode in ionic form. At the same time, by virtue of the electronically conducting material mixed with the ionically conducting material, reduction of Na+ ions to Na atoms can take place throughout the thickness of the cathode. The net effect is to reduce the diffusion and flow resistance to sodium through the electrode while reducing the electronic resistance by providing shorter conduction paths for electrons. Reduced resistance to both sodium transport and electronic conductivity results in an increase in electric power output.

Prediction of Setschenow constants of N-heteroaromatics in NaCl solutions based on the partial charge on the heterocyclic nitrogen atom.

PubMed

Yang, Bin; Li, Zhongjian; Lei, Lecheng; Sun, Feifei; Zhu, Jingke

2016-02-01

The solubilities of 19 different kinds of N-heteroaromatic compounds in aqueous solutions with different concentrations of NaCl were determined at 298.15 K with a UV-vis spectrophotometry and titration method, respectively. Setschenow constants, Ks, were employed to describe the solubility behavior, and it is found that the higher ring numbers of N-heteroaromatics gave rise to the lower values of Ks. Moreover, Ks showed a good linear relationship with the partial charge on the nitrogen atom (QN) for either QN > 0 or QN < 0 N-heteroaromatics. It further revealed that QN was well-matched in the prediction of salting-out effect for N-heteroaromatics compared to the conventional descriptors such as molar volume (VH) and the octanol-water partition coefficient (Kow). The heterocyclic N in N-heteroaromatics may interact with Na(+) ions in NaCl solution for QN < 0 and with Cl(-) for QN > 0.

Ammoniated alkali fullerides (ND(3))(x)NaA(2)C(60): ammonia specific effects and superconductivity.

PubMed

Margadonna, Serena; Aslanis, Efstathios; Prassides, Kosmas

2002-08-28

The crystal structure of the superconducting (ND(3))(x)()NaA(2)C(60) (0.7 < or = x < or = 1, A= K, Rb) fullerides (T(c)= 6-15 K) has been studied by synchrotron X-ray and neutron powder diffraction. It is face-centered cubic (fcc) to low temperatures with Na(+)-ND(3) pairs residing in the octahedral interstices. These are disordered over the corners of two "interpenetrating" cubes with the Na(+) ions and the N atoms displaced by approximately 2.0 A and approximately 0.5 A from the center of the site and statically disordered over the corners of the inner and outer cube, respectively. Close contacts between the D atoms of the ND(3) molecules and electron rich 6:6 C-C bonds of neighboring C(60) units provide the signature of weak N-D.pi hydrogen-bonding interactions, which control the intermolecular packing in the crystal and may determine the unusual superconducting properties.

CS and IOS approximations for fine structure transitions in Na(/sup 2/P)--He(/sup 1/S) collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fitz, D.E.; Kouri, D.J.

1980-11-15

The l-average CS and IOS approximations are extended to treat fine structure transitions in /sup 2/P atom--/sup 1/S atom scattering. Calculations of degeneracy averaged probabilities and differential cross sections for Na(/sup 2/P)+He(/sup 1/S) collisions in the CS and IOS methods agree well with the CC results. The present nonunitarized form of the CS approximation fails to properly predict all of the jm..-->..j'm' sections and in particular leads to a selection rule forbidding jm..-->..j--m transitions for j=half-odd integer values.

Introducing various ligands into superhalogen anions reduces their electronic stabilities

NASA Astrophysics Data System (ADS)

Smuczyńska, Sylwia; Skurski, Piotr

2008-02-01

The vertical electron detachment energies (VDE) of six NaX2- anions (where X = F, Cl, Br) were calculated at the OVGF level with the 6-311++G(3df) basis sets. In all the cases studied the VDE exceeds the electron affinity of chlorine atom and thus those species were classified as superhalogen anions. The largest vertical binding energy was found for the NaF2- system (6.644 eV). The strong VDE dependence on the ligand type, ligand-central atom distance, and the character of the highest occupied molecular orbital (HOMO) was observed and discussed.

Multimillion Atom Simulations and Visualization of Hypervelocity Impact Damage and Oxidation

DTIC Science & Technology

2004-01-01

MULTIMILLION ATOM SIMULATIONS AND VISUALIZATION OF HYPERVELOCITY IMPACT DAMAGE AND OXIDATION Priya Vashishta*, Rajiv K. Kalia, and Aiichiro Nakano...number. 1. REPORT DATE 2. REPORT TYPE 3. DATES COVERED 00 DEC 2004 N/A 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Multimillion Atom Simulations And...Collaboratory for Advanced Computing and Simulations Department of Materials Science & Engineering, Department of Physics & Astronomy, Department of

Arizona porphyry copper/hydrothermal deposits II: Crystal structure of ajoite, (K + Na)3Cu20Al3Si29O76(OH)16⋅∼8H2O

PubMed Central

Pluth, Joseph J.; Smith, Joseph V.

2002-01-01

A crystal from the type locality Ajo, AZ, yielded just enough intensity from streaked diffractions using synchrotron x-rays at the Advanced Photon Source to solve the crystal structure with composition (K + Na)3Cu20Al3Si29O76(OH)16⋅∼8H2O; triclinic, P1̄, a = 13.634(5) Å, b = 13.687(7), c = 14.522(7), α = 110.83(1)°, β = 107.21(1), γ = 105.68(1); refined to a final R = 12.5%. Electron microprobe analysis yielded a similar chemical composition that is slightly different from the combined chemical and electron microprobe analyses in the literature. The ajoite structure can be described as a zeolitic octahedral-tetrahedral framework that combines the alternate stacking of edge-sharing octahedral CuO6 layers and curved aluminosilicate layers and strings. Channels bounded by elliptical 12-rings and circular 8-rings of tetrahedra contain (K and Na) ions and water. The Al atoms occupy some of the Si tetrahedral sites. Each Cu atom has near-planar bonds to four oxygen atoms plus two longer distances that generate a distorted octahedron. Valence bond estimates indicate that 8 oxygen atoms of 46 are hydroxyl. Only one alkali atom was located in distorted octahedral coordination, and electron microprobe analyses indicate K and Na as major substituents. The water from chemical analysis presumably occurs as disordered molecules of zeolitic type not giving electron density from diffraction. The high R factor results from structural disorder and many weak intensities close to detection level. The crystal chemistry is compared with shattuckite, Cu5(SiO3)4(OH)2, and planchéite, Cu8Si8O22(OH)4⋅H2O, both found in oxidized copper deposits of Arizona but only the former directly with ajoite. PMID:12177404

Arizona porphyry copper/hydrothermal deposits II: crystal structure of ajoite, (K + Na)3Cu20Al3Si29O76(OH)16*~8H2O.

PubMed

Pluth, Joseph J; Smith, Joseph V

2002-08-20

A crystal from the type locality Ajo, AZ, yielded just enough intensity from streaked diffractions using synchrotron x-rays at the Advanced Photon Source to solve the crystal structure with composition (K + Na)3Cu20Al3Si29O76(OH)16* approximately 8H2O; triclinic, P1, a = 13.634(5) A, b = 13.687(7), c = 14.522(7), alpha = 110.83(1) degrees, beta = 107.21(1), gamma = 105.68(1); refined to a final R = 12.5%. Electron microprobe analysis yielded a similar chemical composition that is slightly different from the combined chemical and electron microprobe analyses in the literature. The ajoite structure can be described as a zeolitic octahedral-tetrahedral framework that combines the alternate stacking of edge-sharing octahedral CuO6 layers and curved aluminosilicate layers and strings. Channels bounded by elliptical 12-rings and circular 8-rings of tetrahedra contain (K and Na) ions and water. The Al atoms occupy some of the Si tetrahedral sites. Each Cu atom has near-planar bonds to four oxygen atoms plus two longer distances that generate a distorted octahedron. Valence bond estimates indicate that 8 oxygen atoms of 46 are hydroxyl. Only one alkali atom was located in distorted octahedral coordination, and electron microprobe analyses indicate K and Na as major substituents. The water from chemical analysis presumably occurs as disordered molecules of zeolitic type not giving electron density from diffraction. The high R factor results from structural disorder and many weak intensities close to detection level. The crystal chemistry is compared with shattuckite, Cu5(SiO3)4(OH)2, and planchéite, Cu8Si8O22(OH)4.H2O, both found in oxidized copper deposits of Arizona but only the former directly with ajoite.

Precise Measurements of the Masses of Cs, Rb and Na A New Route to the Fine Structure Constant

NASA Astrophysics Data System (ADS)

Rainville, Simon; Bradley, Michael P.; Porto, James V.; Thompson, James K.; Pritchard, David E.

2001-01-01

We report new values for the atomic masses of the alkali 133Cs, 87Rb, 85Rb, and 23Na with uncertainties ≤ 0.2 ppb. These results, obtained using Penning trap single ion mass spectrometry, are typically two orders of magnitude more accurate than previously measured values. Combined with values of h/m atom from atom interferometry measurements and accurate wavelength measurements for different atoms, these values will lead to new ppb-level determinations of the molar Planck constant N A h and the fine structure constant α. This route to α is based on simple physics. It can potentially achieve the several ppb level of accuracy needed to test the QED determination of α extracted from measurements of the electron g factor. We also demonstrate an electronic cooling technique that cools our detector and ion below the 4 K ambient temperature. This technique improves by about a factor of three our ability to measure the ion's axial motion.

Displacement cascades in a borosilicate glass: Influence of the level of polymerization on the cascade morphology

NASA Astrophysics Data System (ADS)

Delaye, J. M.; Ghaleb, D.

1998-02-01

We have performed some molecular dynamics calculations of displacement cascades in a simplified nuclear glass (SiO 2 + B 2O 3 + Na 2O + Al 2O 3 + ZrO 2). We have observed that the damaged volume at the end of the collision sequence can be divided into a so called highly damaged volume and lightly damaged volume. The aim of this paper is to propose an explanation of this phenomenon by considering that some regions are easy to cross by the projectile and others are difficult to cross by the projectile. Regions which are easy to cross correspond to those containing Na atoms with a low level of polymerisation, and regions which are difficult to cross are areas no containing Na atoms with a high level of polymerisation.

Hybrid phosphorene/graphene nanocomposite as an anode material for Na-ion batteries: a first-principles study

NASA Astrophysics Data System (ADS)

Wang, Linxia; Jiang, Zhiqiang; Li, Wei; Gu, Xiao; Huang, Li

2017-04-01

The potential application of the hybrid phosphorene/graphene (P/G) composites as an anode material in Na-ion batteries (NIBs) has been explored based on first-principles calculations. The calculated elastic constants reveal that the P/G has an ultrahigh stiffness, which can effectively suppress the undesirable structural deformation during the sodiation and desodiation cycles. Na atoms can strongly bind with the phosphorene single-layer (SP), double-layer (DP), and their composites with graphene (SP/G, DP/G, G/DP/G), and can even cause a sliding between the layers when the DP/G accommodate more Na atoms. The migration of Na in P/G is anisotropic with the minimum energy path along the zigzag channel. The low diffusion barriers of only about several tens of meV ensure the high mobility of Na within the layers, and thus lead to rapid charge/discharge capacity of P/G. The electronic structures show that the hybrid P/G becomes metallic with the Na incorporation, which contributes to the good electric conductivity in P/G. We further demonstrate that the average open circuit voltage (OCV) of DP/G is 0.53 V, which is comparable to other anode materials. These results suggest that P/G composites hold great potential to be a good anode material in NIBs.

Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit-Shaped Silica Nanopores of Varying Degree of Protonation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Tuan A.; Argyris, Dimitrios; Cole, David R.

2011-12-13

All-atom molecular dynamics simulations were conducted to study the dynamics of aqueous electrolyte solutions confined in slit-shaped silica nanopores of various degrees of protonation. Five degrees of protonation were prepared by randomly removing surface hydrogen atoms from fully protonated crystalline silica surfaces. Aqueous electrolyte solutions containing NaCl or CsCl salt were simulated at ambient conditions. In all cases, the ionic concentration was 1 M. The results were quantified in terms of atomic density distributions within the pores, and the self-diffusion coefficient along the direction parallel to the pore surface. We found evidence for ion-specific properties that depend on ion-surface, water-ion,more » and only in some cases ion-ion correlations. The degree of protonation strongly affects the structure, distribution, and the dynamic behavior of confined water and electrolytes. Cl -ions adsorb on the surface at large degrees of protonation, and their behavior does not depend significantly on the cation type (either Na + or Cs + ions are present in the systems considered). The cations show significant ion-specific behavior. Na + ions occupy different positions within the pore as the degree of protonation changes, while Cs + ions mainly remain near the pore center at all conditions considered. For a given degree of protonation, the planar self-diffusion coefficient of Cs + is always greater than that of Na + ions. The results are useful for better understanding transport under confinement, including brine behavior in the subsurface, with important applications such as environmental remediation.« less

A Sodium-Containing Quasicrystal: Using Gold To Enhance Sodium's Covalency in Intermetallic Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smetana, Volodymyr; Lin, Qisheng; Pratt, Daniel K.

2013-09-26

Gold macht stabil: Na 13Au 12Ga 15, ein natriumhaltiges thermodynamisch stabiles quasikristallines Material, wurde bei einer systematischen Studie des polaren Na-Au-Ga-Intermetallsystems entdeckt. Sein Elektron/Atom-Verhältnis von 1.75 ist für Bergman-Ikosaederphasen extrem klein, doch der substanzielle Au-Anteil sorgt für eine Hume-Rothery-Stabilisierung und neuartige polar-kovalente Na-Au-Wechselwirkungen.

Photoelectron spectroscopy and theoretical study of M(IO3)2(-) (M = H, Li, Na, K): structural evolution, optical isomers, and hyperhalogen behavior.

PubMed

Hou, Gao-Lei; Wu, Miao Miao; Wen, Hui; Sun, Qiang; Wang, Xue-Bin; Zheng, Wei-Jun

2013-07-28

H(IO3)2(-) and M(IO3)2(-) (M = Li, Na, K) anions were successfully produced via electrospray ionization of their corresponding bulk salt solutions, and were characterized by combining negative ion photoelectron spectroscopy and quantum chemical calculations. The experimental vertical detachment energies (VDEs) of M(IO3)2(-) (M = H, Li, Na, K) are 6.25, 6.57, 6.60, and 6.51 eV, respectively, and they are much higher than that of IO3(-) (4.77 eV). The theoretical calculations show that each of these anions has two energetically degenerate optical isomers. It is found that the structure of H(IO3)2(-) can be written as IO3(-)(HIO3), in which the H atom is tightly bound to one of the IO3(-) groups and forms an iodic acid (HIO3) molecule; while the structures of M(IO3)2(-) can be written as (IO3(-))M(+)(IO3(-)), in which the alkali metal atoms interact with the two IO3(-) groups almost equally and bridge the two IO3(-) groups via two O atoms of each IO3(-) with the two MOOI planes nearly perpendicular to each other. In addition, the high VDEs of M(IO3)2(-) (M = Li, Na, K) can be explained by the hyperhalogen behavior of their neutral counterparts.

Positron-alkali atom scattering

NASA Technical Reports Server (NTRS)

Mceachran, R. P.; Horbatsch, M.; Stauffer, A. D.; Ward, S. J.

1990-01-01

Positron-alkali atom scattering was recently investigated both theoretically and experimentally in the energy range from a few eV up to 100 eV. On the theoretical side calculations of the integrated elastic and excitation cross sections as well as total cross sections for Li, Na and K were based upon either the close-coupling method or the modified Glauber approximation. These theoretical results are in good agreement with experimental measurements of the total cross section for both Na and K. Resonance structures were also found in the L = 0, 1 and 2 partial waves for positron scattering from the alkalis. The structure of these resonances appears to be quite complex and, as expected, they occur in conjunction with the atomic excitation thresholds. Currently both theoretical and experimental work is in progress on positron-Rb scattering in the same energy range.

Ordering of cations in the voids of the anionic framework of the crystal structure of catapleiite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yakubovich, O. V., E-mail: yakubol@geol.msu.ru; Karimova, O. V.; Ivanova, A. G.

2013-05-15

The pseudohexagonal crystal structure of the mineral catapleiite Na{sub 1.5}Ca{sub 0.2}[ZrSi{sub 3}(O,OH){sub 9}] {center_dot} 2(H{sub 2}O,F) from the Zhil'naya Valley in the central part of the Khibiny alkaline massif (Kola Peninsula, Russia) is studied by X-ray diffraction (XCalibur-S diffractometer, R = 0.0346): a = 20.100(4), b = 25.673(5), and c = 14.822(3) A; space group Fdd2, Z = 32, and {rho}{sub calcd} = 2.76 g/cm{sup 3}. Fluorine atoms substituting part of H{sub 2}O molecules in open channels of the crystal structure have been found for the first time in the catapleiite composition by microprobe analysis. The pattern of distribution ofmore » Na and Ca atoms over the voids of the mixed anionic framework consisting of Zr-octahedra and three-membered rings of Si-tetrahedra accounts for the pronounced pseudoperiodicity along the a and c axes of the pseudohexagonal unit cell and for the lowering of crystal symmetry to the orthorhombic one. It is shown that part of the hydrogen atoms of water molecules is statistically disordered; their distribution correlates with the pattern of the population of large eight-vertex polyhedra by Na and Ca atoms.« less

Mesospheric Na Variability and Dependence on Geomagnetic and Solar Activity over Arecibo

NASA Astrophysics Data System (ADS)

Jain, K.; Raizada, S.; Brum, C. G. M.

2017-12-01

The Sodium (Na) resonance lidars located at the Arecibo Observatory offer an excellent opportunity to study the mesosphere/lower thermosphere(MLT) region. Different metals like Fe, Mg, Na, K, Ca and their ions are deposited in the 80 - 120 km altitude range due to the ablation of meteors caused by frictional heating during their entry into the Earth's atmosphere. We present an investigation of the neutral mesospheric Na atom layers over Arecibo. Data on the Na concentrations was collected using a resonance lidar tuned to the of Na wavelength at 589 nm. This wavelength is achieved with a dye-laser pumped by the second harmonic (532 nm) generated from a state-of-the-art commercial Nd:YAG laser. The backscattered signal is received on a 0.8 m (diameter) Cassegrain telescope. The study is based on this data acquired from 1998-2017 and its relation to variations in geomagnetic and solar conditions. We also investigate seasonal and long term trends in the data. The nightly-averaged altitude profiles were modeled as Gaussian curves. From this modeled data we obtain parameters such as the peak, abundance, centroid and width of the main Na layer. Preliminary results show that the Na abundance is more sensitive to changes in geomagnetic and solar variations as compared to the width and centroid height. The seasonal variation exhibits higher peak densities during the local summer and has a secondary maximum during the winter [as shown in the attached figure]. Our analysis demonstrates a decrease in the peak and the abundance of Na atoms with the increase of solar and geomagnetic activity.

Studies of Inelastic Collisions of NaK and NaCs Molecules with Atomic Perturbers

NASA Astrophysics Data System (ADS)

Jones, Joshua A.

We have investigated collisions of NaK molecules in the first excited state [2(A)1Sigma+], with Ar and He collision partners using laser-induced fluorescence spectroscopy (LIF) and polarization-labeling (PL) spectroscopy in a two-step excitation scheme. Additionally, we have investigated collisions of NaCs molecules in the first excited state [2(A)1Sigma +] with Ar and He perturbers using the LIF technique. We use a pump-probe, two-step excitation process. The pump laser prepares the molecule in a particular ro-vibrational (v, J) level in the A state. The probe laser frequency is scanned over transitions to the 31Π in NaK or to the 53Π in NaCs. In addition to observing strong direct lines, we also see weak collisional satellite lines that arise from collisions in the intermediate state that take the molecule from the prepared level (v, J) to level (v, J + Delta J). The ratio of the intensity of the collisional line to the intensity of the direct line in LIF and PL yield information about population and orientation transfer. Our results show a propensity for DeltaJ=even collisions of NaK with Ar and an even stronger propensity for collisions with He. Collisions of NaCs with Ar do not show any such J=even propensity. Preliminary investigations of collisions of NaCs with He seem to indicate a slight J=even propensity. In addition, we observe that rotationally inelastic collisions of excited NaK molecules with potassium atoms destroy almost all of the orientation, while collisions with argon destroy about one third to two thirds and collisions with helium destroy only about zero to one third of the initial orientation.

Charge transfer in single and multiple scattering events at metal surfaces: a wavepacket study of the Na(+)/Cu(100) system.

PubMed

Sindona, A; Pisarra, M; Maletta, S; Riccardi, P; Falcone, G

2010-12-01

Resonant neutralization of hyperthermal energy Na(+) ions impinging on Cu(100) surfaces is studied, focusing on two specific collision events: one in which the projectile is reflected off the surface, the other in which the incident atom penetrates the outer surface layers initiating a series of scattering processes, within the target, and coming out together with a single surface atom. A semi-empirical model potential is adopted that embeds: (i) the electronic structure of the sample, (ii) the central field of the projectile, and (iii) the contribution of the Cu atom ejected in multiple scattering events. The evolution of the ionization orbital of the scattered atom is simulated, backwards in time, using a wavepacket propagation algorithm. The output of the approach is the neutralization probability, obtained by projecting the time-reversed valence wavefunction of the projectile onto the initially filled conduction band states. The results are in agreement with available data from the literature (Keller et al 1995 Phys. Rev. Lett. 75 1654) indicating that the motion of surface atoms, exiting the targets with kinetic energies of the order of a few electronvolts, plays a significant role in the final charge state of projectiles.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bonthuis, Douwe Jan, E-mail: douwe.bonthuis@physics.ox.ac.uk; Mamatkulov, Shavkat I.; Netz, Roland R.

We optimize force fields for H{sub 3}O{sup +} and OH{sup −} that reproduce the experimental solvation free energies and the activities of H{sub 3}O{sup +} Cl{sup −} and Na{sup +} OH{sup −} solutions up to concentrations of 1.5 mol/l. The force fields are optimized with respect to the partial charge on the hydrogen atoms and the Lennard-Jones parameters of the oxygen atoms. Remarkably, the partial charge on the hydrogen atom of the optimized H{sub 3}O{sup +} force field is 0.8 ± 0.1|e|—significantly higher than the value typically used for nonpolarizable water models and H{sub 3}O{sup +} force fields. In contrast,more » the optimal partial charge on the hydrogen atom of OH{sup −} turns out to be zero. Standard combination rules can be used for H{sub 3}O{sup +} Cl{sup −} solutions, while for Na{sup +} OH{sup −} solutions, we need to significantly increase the effective anion-cation Lennard-Jones radius. While highlighting the importance of intramolecular electrostatics, our results show that it is possible to generate thermodynamically consistent force fields without using atomic polarizability.« less

Photoionization of sodium atoms and electron scattering from ionized sodium

NASA Technical Reports Server (NTRS)

Dasgupta, A.; Bhatia, A. K.

1985-01-01

The polarized-orbital method of Temkin (1957) is applied using polarized orbitals determined from Sternheimer's equation to compute the photoionization cross sections of Na atoms from threshold to about 60 eV. The approximations involved in the analysis are explained in detail; the explicit forms of the integrals and matrix expressions are given in appendices; and the results are presented in tables and graphs. Good agreement is found with the results of Chang and Kelly (1975), and the possibility that small amounts of molecular vapor in Na-photoionization experiments are responsible for the discrepancies between calculated and measured cross sections is considered.

Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study

NASA Astrophysics Data System (ADS)

Zhang, Yafei; Cheng, Xinlu

2018-04-01

The hydrogen storage behavior of alkali and alkaline-earth metal (AM = Li, Na, K, Mg, Ca) atoms decorated C24 fullerene was investigated by using density functional theory (DFT) study. Our results indicate that the AM atoms prefer to adsorb atop the center of tetragon of C24 fullerene with the largest binding energy than other possible adsorption sites. Moreover, the hydrogen storage gravimetric density of 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations reaches up to 12.7 wt%, 10.1 wt% and 12 wt%, higher than the year 2020 target from the US department of energy (DOE). Also, the average adsorption energies of H2 molecules of the 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations are -0.198 eV/H2, -0.164 eV/H2 and -0.138 eV/H2, locate the desirable range under the physical adsorption at near ambient conditions. These findings will have important implications on designing new hydrogen storage materials in the future.

Cobalt dipicolinate complexes with nicotinamide and isonicotinamide ligands: Syntheses, crystal structures, spectroscopic, thermal and voltammetric studies

NASA Astrophysics Data System (ADS)

Uçar, İbrahim; Bulut, Ahmet; Karadağ, Ahmet; Kazak, Canan

2007-06-01

Two new dipicolinate complexes of cobalt, [Co(dpc)(na)(H 2O) 2]·H 2O ( 1) and [Co(dpc)(ina)(H 2O) 2] ( 2) [dpc is dipicolinate or pyridine-2,6-dicarboxylate, na is nicotinamide and ina is isonicotinamide], have been prepared and characterized by thermal analysis, IR spectroscopy and X-ray diffraction techniques. The complex ( 1) crystallizes in triclinic system, whereas the complex ( 2) crystallizes in monoclinic system. The Co(II) ion in both complexes is bonded to dpc ligand through pyridine N atom together with one O atom of each carboxylate group, two aqua ligands and N pyridine atom of na ( 1) or ina ( 2), forming the distorted octahedral geometry. The complex molecules ( 1) and ( 2) are connected via N sbnd H⋯O and O sbnd H⋯O hydrogen bonds. The voltammetric behaviour of complexes ( 1) and ( 2) was also investigated in DMSO (dimethylsulfoxide) solution by cyclic voltammetry using n-Bu 4NClO 4 supporting electrolyte. The complexes exhibit only metal centered electroactivity in the potential ±1.25 V versus Ag/AgCl reference electrode.

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

NASA Astrophysics Data System (ADS)

Hummelshøj, J. S.; Landis, D. D.; Voss, J.; Jiang, T.; Tekin, A.; Bork, N.; Dułak, M.; Mortensen, J. J.; Adamska, L.; Andersin, J.; Baran, J. D.; Barmparis, G. D.; Bell, F.; Bezanilla, A. L.; Bjork, J.; Björketun, M. E.; Bleken, F.; Buchter, F.; Bürkle, M.; Burton, P. D.; Buus, B. B.; Calborean, A.; Calle-Vallejo, F.; Casolo, S.; Chandler, B. D.; Chi, D. H.; Czekaj, I.; Datta, S.; Datye, A.; DeLaRiva, A.; Despoja, V.; Dobrin, S.; Engelund, M.; Ferrighi, L.; Frondelius, P.; Fu, Q.; Fuentes, A.; Fürst, J.; García-Fuente, A.; Gavnholt, J.; Goeke, R.; Gudmundsdottir, S.; Hammond, K. D.; Hansen, H. A.; Hibbitts, D.; Hobi, E.; Howalt, J. G.; Hruby, S. L.; Huth, A.; Isaeva, L.; Jelic, J.; Jensen, I. J. T.; Kacprzak, K. A.; Kelkkanen, A.; Kelsey, D.; Kesanakurthi, D. S.; Kleis, J.; Klüpfel, P. J.; Konstantinov, I.; Korytar, R.; Koskinen, P.; Krishna, C.; Kunkes, E.; Larsen, A. H.; Lastra, J. M. G.; Lin, H.; Lopez-Acevedo, O.; Mantega, M.; Martínez, J. I.; Mesa, I. N.; Mowbray, D. J.; Mýrdal, J. S. G.; Natanzon, Y.; Nistor, A.; Olsen, T.; Park, H.; Pedroza, L. S.; Petzold, V.; Plaisance, C.; Rasmussen, J. A.; Ren, H.; Rizzi, M.; Ronco, A. S.; Rostgaard, C.; Saadi, S.; Salguero, L. A.; Santos, E. J. G.; Schoenhalz, A. L.; Shen, J.; Smedemand, M.; Stausholm-Møller, O. J.; Stibius, M.; Strange, M.; Su, H. B.; Temel, B.; Toftelund, A.; Tripkovic, V.; Vanin, M.; Viswanathan, V.; Vojvodic, A.; Wang, S.; Wellendorff, J.; Thygesen, K. S.; Rossmeisl, J.; Bligaard, T.; Jacobsen, K. W.; Nørskov, J. K.; Vegge, T.

2009-07-01

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M2) plus two to five (BH4)- groups, i.e., M1M2(BH4)2-5, using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M1(Al/Mn/Fe)(BH4)4, (Li/Na)Zn(BH4)3, and (Na/K)(Ni/Co)(BH4)3 alloys are found to be the most promising, followed by selected M1(Nb/Rh)(BH4)4 alloys.

Work function tunability of borophene via doping: A first principle study

NASA Astrophysics Data System (ADS)

Katoch, Neha; Sharma, Munish; Thakur, Rajesh; Ahluwalia, P. K.

2018-04-01

A first principle study of structural properties, work function and electronic properties of pristine and substitutional doped borophene atomic layer with X atoms (X = F, Cl, H, Li, Na) have been carried out within the framework of density functional theory (DFT). Studied adsorption energies are high for all dopants indicating adsorption to be chemisorption type. The reduction in work function of pristine borophene has been found with n-type (Li, Na) dopants is of the order of 0.42 eV which is higher than that of the reduction in work function of borophene with p-type (F, Cl) dopants. For H dopants there is no reduction in work function of borophene. Quantum ballistic conductance has been found to modulate with doping. The quantum ballistic conductance is decreasing for doped borophene in the order Li > Cl ˜ H ˜ Na > F as compared to pristine borophene.

Generalized vibrating potential model for collective excitations in spherical, deformed and superdeformed systems: (1) Atomic nuclei, (2) Metal clusters

NASA Astrophysics Data System (ADS)

Nesterenko, V. O.; Kleinig, W.

1995-01-01

The self-consistent vibrating potential model (VPM) is extended for description of Eλ collective excitations in atomic nuclei and metal clusters with practically any kind of static deformation. The model is convenient for a qualitative analysis and provides the RPA accuracy of numerical calculations. The VPM is applied to study Eλ giant resonances in spherical metal clusters and deformed and superdeformed nuclei. It is shown that the deformation splitting of superdeformed nuclei results in a very complicated ("jungle-like") structure of the resonances, which makes the experimental observation of E2 and E3 giant resonances in superdeformed nuclei quite problematic. Calculations of E1 giant resonances in spherical sodium clusters Na8, Na20 and Na40 are presented, as a test of the VPM in this field. The results are in qualitative agreement with the experimental data.

Imaging the Sources and Full Extent of the Sodium Tail of the Planet Mercury

NASA Technical Reports Server (NTRS)

Baumgardner, Jeffrey; Wilson, Jody; Mendillo, Michael

2008-01-01

Observations of sodium emission from Mercury can be used to describe the spatial and temporal patterns of sources and sinks in the planet s surface-boundary-exosphere. We report on new data sets that provide the highest spatial resolution of source regions at polar latitudes, as well as the extraordinary length of a tail of escaping Na atoms. The tail s extent of approx.1.5 degrees (nearly 1400 Mercury radii) is driven by radiation pressure effects upon Na atoms sputtered from the surface in the previous approx.5 hours. Wide-angle filtered-imaging instruments are thus capable of studying the time history of sputtering processes of sodium and other species at Mercury from ground-based observatories in concert with upcoming satellite missions to the planet. Plasma tails produced by photo-ionization of Na and other gases in Mercury s neutral tails may be observable by in-situ instruments.

A RESTful API for Exchanging Materials Data in the AFLOWLIB.org Consortium

DTIC Science & Technology

2014-03-12

of North Texas, Denton TX 4Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham NC, 27708 †On leave from the...software tools, input and output data are maintained remotely, lowering cost, improving ecological sustainability (saving electricity ) and increas- ing...enthalpy_formation_atom) – Description. Returns the formation enthalpy ∆HF per unit cell (∆HF atomic per atom). For compounds ANABNB · · · with NA + NB

Spray scrubbing of particulate-laden SO(2) using a critical flow atomizer.

PubMed

Bandyopadhyay, Amitava; Biswas, Manindra Nath

2008-08-01

The performance of a spray tower using an energy efficient two-phase critical flow atomizer on the scrubbing of particulate-laden SO(2) using water and dilute NaOH is reported in this article. Experimentation revealed that SO(2) removal was enhanced due to presence of particles (fly-ash) and almost 100% removal efficiency was achieved in water scrubbing. The removal efficiency is elucidated in reference to atomizing air pressure, droplet diameter and droplet velocity besides other pertinent variables of the system studied. The presence of fly-ash particles improved the removal efficiency to about 20% within the range of variables studied. Empirical and semi-empirical correlations were developed for predicting the removal efficiency in water and dilute NaOH respectively. Predicted data fitted excellently well with experimental values. The performance of the spray tower is compared with the performances of existing systems and very encouraging results are obtained.

Defect evolution and impurity migration in Na-implanted ZnO

NASA Astrophysics Data System (ADS)

Neuvonen, Pekka T.; Vines, Lasse; Venkatachalapathy, Vishnukanthan; Zubiaga, Asier; Tuomisto, Filip; Hallén, Anders; Svensson, Bengt G.; Kuznetsov, Andrej Yu.

2011-11-01

Secondary ion mass spectrometry (SIMS) and positron annihilation spectroscopy (PAS) have been applied to study impurity migration and open volume defect evolution in Na+ implanted hydrothermally grown ZnO samples. In contrast to most other elements, the presence of Na tends to decrease the concentration of open volume defects upon annealing and for temperatures above 600∘C, Na exhibits trap-limited diffusion correlating with the concentration of Li. A dominating trap for the migrating Na atoms is most likely Li residing on Zn site, but a systematic analysis of the data suggests that zinc vacancies also play an important role in the trapping process.

Painful Na-channelopathies: an expanding universe.

PubMed

Waxman, Stephen G

2013-07-01

The universe of painful Na-channelopathies--human disorders caused by mutations in voltage-gated sodium channels--has recently expanded in three dimensions. We now know that mutations of sodium channels cause not only rare genetic 'model disorders' such as inherited erythromelalgia and channelopathy-associated insensitivity to pain but also common painful neuropathies. We have learned that mutations of NaV1.8, as well as mutations of NaV1.7, can cause painful Na-channelopathies. Moreover, recent studies combining atomic level structural models and pharmacogenomics suggest that the goal of genomically guided pain therapy may not be unrealistic. Copyright © 2013 Elsevier Ltd. All rights reserved.

Chlorine bleaches - A significant long term source of mercury pollution

NASA Technical Reports Server (NTRS)

Siegel, S. M.; Eshleman, A.

1975-01-01

Products of industrial electrolysis of brine - NaOCl-based bleaches and NaOH - yielded 17 to 1290 ppb of Hg upon flameless atomic absorption analysis. Compared with current U.S. rejection value of 5 ppb for potable waters, the above levels seem sufficiently high to be a matter of environmental concern.

Encapsulation/Fixation (E/F) Mechanisms.

DTIC Science & Technology

1984-06-18

occurring. It has been reported that certain "reductant" solutions containing oxalic acid and/or other compounds containing the elements CHON may be...Thus, for Na2Sx + MX2 MSx + 2NaX 1Barney, G.S., wFixation of Radioactive Waste by Hydrothermal Reactions with Clays," Prepared for U.S. Atomic

Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.

PubMed

Gao, Xionghou; Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Yao, Xiaojun

2013-11-01

We have theoretically investigated the adsorption of thiophene, benzothiophene, dibenzothiophene on Na(I)Y and rare earth exchanged La(III)Y, Ce(III)Y, Pr(III)Y Nd(III)Y zeolites by density functional theory calculations. The calculated results show that except benzothiophene adsorbed on Na(I)Y with a stand configuration, the stable adsorption structures of other thiophenic compounds on zeolites exhibit lying configurations. Adsorption energies of thiophenic compounds on the Na(I)Y are very low, and decrease with the increase of the number of benzene rings in thiophenic compounds. All rare earth exchanged zeolites exhibit strong interaction with thiophene. La(III)Y and Nd(III)Y zeolites are found to show enhanced adsorption energies to benzothiophene and Pr(III)Y zeolites are favorable for dibenzothiophene adsorption. The analysis of the electronic total charge density and electron orbital overlaps show that the thiophenic compounds interact with zeolites by π-electrons of thiophene ring and exchanged metal atom. Mulliken charge populations analysis reveals that adsorption energies are strongly dependent on the charge transfer of thiophenic molecule and exchanged metal atom.

Studies of Rotationally and Vibrationally Inelastic Collisions of NaK with Atomic Perturbers

NASA Astrophysics Data System (ADS)

Richter, Kara M.

This dissertation discusses investigations of vibrationally and rotationally inelastic collisions of NaK with argon, helium and potassium as collision partners. We have investigated collisions of NaK molecules in the 2(A) 1Sigma+, state with argon and helium collision partners in a laser-induced fluorescence (LIF) experiment. The pump laser prepares the molecules in particular ro-vibrational (v, J) levels in the 2(A) 1Sigma+, state. These excited molecules then emit fluorescence as they make transitions back to the ground [2(X)1Sigma +] state, and this fluorescence is collected by a Bomem Fourier-transform spectrometer. Weak collisional satellite lines appear flanking strong, direct lines in the recorded spectra. These satellite lines are due to collisions of the NaK molecule in the 2(A)1Sigma+, state with noble gas and alkali atom perturbers, which carry population to nearby rotational levels [(v, J) →(v, J + DeltaJ)] or to various rotational levels of nearby vibrational levels, [(v, J)→ (v + Deltav, J + DeltaJ)]. Ratios of the intensity of each collisional line to the intensity of the direct line then yields information pertaining to the transfer of population in the collision. Our results show a propensity for DeltaJ = even collisions of NaK with noble gas atoms, which is slightly more pronounced for collisions with helium than with argon. Such a DeltaJ = even propensity was not observed in the vibrationally inelastic collisions. Although it would be desirable to operate in the single collision regime, practical considerations make that difficult to achieve. Therefore, we have developed a method to estimate the effects of multiple collisions on our measured rate coefficients and have obtained approximate corrected values.

Theoretical investigation of structures and energetics of sodium adatom and its dimer on graphene: DFT study

NASA Astrophysics Data System (ADS)

Kaur, Gagandeep; Gupta, Shuchi; Rani, Pooja; Dharamvir, Keya

2015-11-01

Extensive ab initio calculations have been performed to study the energetics of a sodium (Na) atom and its dimer adsorbed on graphene using the SIESTA package Soler et al. (2002) [1] which works within a DFT(density functional theory)-GGA (generalized gradient approximation) pseudopotential framework. The adsorption energy, geometry, charge transfer, ionization potential and density of states (DOS), partial density states (PDOS) of adatom/dimer-graphene system have been calculated. After considering various sites for adsorption of Na on graphene, the center of a hexagonal ring of carbon atoms is found to be the preferred site of adsorption while the Na2 dimer prefers to rest parallel to the graphene sheet. We find insignificant energy differences among adsorption configurations involving different possible sites in parallel orientation, which implies high mobility of the dimer on the graphene sheet. We also notice only a slight distortion of the graphene sheet perpendicular to its plane upon adatom adsorption. However, some lateral displacements seen are more perceptible. Summary The adsorption energy, geometry, charge transfer, ionization potential and density of states (DOS) and PDOS of adatom/dimer-graphene system have been calculated using SIESTA package Soler et al. (2002) [1] which works within a DFT(density functional theory)-GGA (generalized gradient approximation) pseudopotential framework. Preferred site for adsorption of a sodium atom on graphene is the hollow site. For the Na dimer adsorption, we found that horizontal orientation is favored over the vertical one. From DOS plots, it is clear that graphene's states are nearly unaffected by the adsorption of Na adatom and Interaction between sodium and graphene is predominantly ionic

Functionalization-induced changes in the structural and physical properties of amorphous polyaniline: a first-principles and molecular dynamics study.

PubMed

Chen, X P; Liang, Q H; Jiang, J K; Wong, Cell K Y; Leung, Stanley Y Y; Ye, H Y; Yang, D G; Ren, T L

2016-02-09

In this paper, we present a first-principles and molecular dynamics study to delineate the functionalization-induced changes in the local structure and the physical properties of amorphous polyaniline. The results of radial distribution function (RDF) demonstrate that introducing -SO3(-)Na(+) groups at phenyl rings leads to the structural changes in both the intrachain and interchain ordering of polyaniline at shorter distances (≤5 Å). An unique RDF feature in 1.8-2.1 Å regions is usually observed in both the interchain and intrachain RDF profiles of the -SO3(-)Na(+) substituted polymer (i.e. Na-SPANI). Comparative studies of the atom-atom pairs, bond structures, torsion angles and three-dimensional structures show that EB-PANI has much better intrachain ordering than that of Na-SPANI. In addition, investigation of the band gap, density of states (DOS), and absorption spectra indicates that the derivatization at ring do not substantially alter the inherent electronic properties but greatly change the optical properties of polyaniline. Furthermore, the computed diffusion coefficient of water in Na-SPANI is smaller than that of EB-PANI. On the other hand, the Na-SPANI shows a larger density than that of EB-PANI. The computed RDF profiles, band gaps, absorption spectra, and diffusion coefficients are in quantitative agreement with the experimental data.

Interfacial water on crystalline silica: a comparative molecular dynamics simulation study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Tuan A.; Argyris, Dimitrios; Papavassiliou, Dimitrios V.

2011-03-03

All-atom molecular dynamics simulations were conducted to study the dynamics of aqueous electrolyte solutions confined in slit-shaped silica nanopores of various degrees of protonation. Five degrees of protonation were prepared by randomly removing surface hydrogen atoms from fully protonated crystalline silica surfaces. Aqueous electrolyte solutions containing NaCl or CsCl salt were simulated at ambient conditions. In all cases, the ionic concentration was 1 M. The results were quantified in terms of atomic density distributions within the pores, and the self-diffusion coefficient along the direction parallel to the pore surface. We found evidence for ion-specific properties that depend on ion surface,more » water ion, and only in some cases ion ion correlations. The degree of protonation strongly affects the structure, distribution, and the dynamic behavior of confined water and electrolytes. Cl ions adsorb on the surface at large degrees of protonation, and their behavior does not depend significantly on the cation type (either Na+ or Cs+ ions are present in the systems considered). The cations show significant ion-specific behavior. Na+ ions occupy different positions within the pore as the degree of protonation changes, while Cs+ ions mainly remain near the pore center at all conditions considered. For a given degree of protonation, the planar self-diffusion coefficient of Cs+ is always greater than that of Na+ ions. The results are useful for better understanding transport under confinement, including brine behavior in the subsurface, with important applications such as environmental remediation.« less

Experimental design and analysis of activators regenerated by electron transfer-atom transfer radical polymerization experimental conditions for grafting sodium styrene sulfonate from titanium substrates.

PubMed

Foster, Rami N; Johansson, Patrik K; Tom, Nicole R; Koelsch, Patrick; Castner, David G

2015-09-01

A 2 4 factorial design was used to optimize the activators regenerated by electron transfer-atom transfer radical polymerization (ARGET-ATRP) grafting of sodium styrene sulfonate (NaSS) films from trichlorosilane/10-undecen-1-yl 2-bromo-2-methylpropionate (ester ClSi) functionalized titanium substrates. The process variables explored were: (1) ATRP initiator surface functionalization reaction time; (2) grafting reaction time; (3) CuBr 2 concentration; and (4) reducing agent (vitamin C) concentration. All samples were characterized using x-ray photoelectron spectroscopy (XPS). Two statistical methods were used to analyze the results: (1) analysis of variance with [Formula: see text], using average [Formula: see text] XPS atomic percent as the response; and (2) principal component analysis using a peak list compiled from all the XPS composition results. Through this analysis combined with follow-up studies, the following conclusions are reached: (1) ATRP-initiator surface functionalization reaction times have no discernable effect on NaSS film quality; (2) minimum (≤24 h for this system) grafting reaction times should be used on titanium substrates since NaSS film quality decreased and variability increased with increasing reaction times; (3) minimum (≤0.5 mg cm -2 for this system) CuBr 2 concentrations should be used to graft thicker NaSS films; and (4) no deleterious effects were detected with increasing vitamin C concentration.

Using Meteoric Ablation to Constrain Vertical Transport in the Upper Mesosphere

NASA Astrophysics Data System (ADS)

Plane, J. M. C.; Carrillo-Sánchez, J. D.; Nesvorny, D.; Pokorný, P.; Janches, D.

2016-12-01

Meteoric ablation injects a variety of metals into the upper mesosphere and lower thermosphere, giving rise to layers of metal atoms centered around 90 km. The Na, Fe, K and Ca atom densities are measured accurately using resonance lidars. Since the reaction kinetics of many of the chemical reactions which produce these layers have now been studied in the laboratory, chemistry modules for each of the metals have been developed with a reasonable degree of confidence. When these modules are put into a global high-top model such as NCAR's Whole Atmosphere Community Climate Model (WACCM), a major problem emerges: the injection flux of each of the metals, termed the Meteoric Input Function (MIF), has to be reduced substantially in order to model the observed metal atom densities. For instance, the Na and Fe MIFs need to be reduced by factors of 8 and 14, respectively, compared with the MIFs determined from the lidar-measured vertical fluxes of Na and Fe atoms. The accumulation of meteoric smoke particles in polar ice cores also indicates that the meteoric ablation flux is significantly larger that can be handled in models where vertical transport is solely due to eddy diffusional mixing. Here we derive new Na and Fe MIFs by determining the relative contributions of the known dust sources in the near-Earth environment: Jupiter Family Comets (JFCs), the main asteroid belt, Halley Type comets, and Oort Cloud comets. The mass/velocity/radiant distributions of these cosmic dust populations are Monte Carlo sampled and the elemental ablation rates calculated with the Leeds Chemical Ablation Model. The contribution of each dust source in the Earth's atmosphere is then determined by fitting the measured cosmic spherule accretion rate at the South Pole, and the measured vertical Na and Fe fluxes above 86 km. We conclude that JFCs contribute either 85% or 93% to the total incoming mass, depending on whether infra-red observations of the Zodiacal Dust Cloud by the IRAS or Planck satellites, respectively, are used. The global ablated meteoric mass is then 6 tonnes per day, of which 0.2 tonnes is Na and 2.1 tonnes is Fe. We show that these large fluxes can be accommodated by including wave-driven chemical transport along with eddy diffusion in a 1-D model.

Rotationally inelastic collisions of excited NaK and NaCs molecules with noble gas and alkali atom perturbers.

PubMed

Jones, J; Richter, K; Price, T J; Ross, A J; Crozet, P; Faust, C; Malenda, R F; Carlus, S; Hickman, A P; Huennekens, J

2017-10-14

We report measurements of rate coefficients at T ≈ 600 K for rotationally inelastic collisions of NaK molecules in the 2(A) 1 Σ + electronic state with helium, argon, and potassium atom perturbers. Several initial rotational levels J between 14 and 44 were investigated. Collisions involving molecules in low-lying vibrational levels (v = 0, 1, and 2) of the 2(A) 1 Σ + state were studied using Fourier-transform spectroscopy. Collisions involving molecules in a higher vibrational level, v = 16, were studied using pump/probe, optical-optical double resonance spectroscopy. In addition, polarization spectroscopy measurements were carried out to study the transfer of orientation in these collisions. Many, but not all, of the measurements were carried out in the "single-collision regime" where more than one collision is unlikely to occur within the lifetime of the excited molecule. The analysis of the experimental data, which is described in detail, includes an estimate of effects of multiple collisions on the reported rate coefficients. The most significant result of these experiments is the observation of a strong propensity for ΔJ = even transitions in collisions involving either helium or argon atoms; the propensity is much stronger for helium than for argon. For the initial rotational levels studied experimentally, almost all initial orientation is preserved in collisions of NaK 2(A) 1 Σ + molecules with helium. Roughly between 1/3 and 2/3 of the orientation is preserved in collisions with argon, and almost all orientation is destroyed in collisions with potassium atoms. Complementary measurements on rotationally inelastic collisions of NaCs 2(A) 1 Σ + with argon do not show a ΔJ = even propensity. The experimental results are compared with new theoretical calculations of collisions of NaK 2(A) 1 Σ + with helium and argon. The calculations are in good agreement with the absolute magnitudes of the experimentally determined rate coefficients and accurately reproduce the very strong propensity for ΔJ = even transitions in helium collisions and the less strong propensity for ΔJ = even transitions in argon collisions. The calculations also show that collisions with helium are less likely to destroy orientation than collisions with argon, in agreement with the experimental results.

Rotationally inelastic collisions of excited NaK and NaCs molecules with noble gas and alkali atom perturbers

NASA Astrophysics Data System (ADS)

Jones, J.; Richter, K.; Price, T. J.; Ross, A. J.; Crozet, P.; Faust, C.; Malenda, R. F.; Carlus, S.; Hickman, A. P.; Huennekens, J.

2017-10-01

We report measurements of rate coefficients at T ≈ 600 K for rotationally inelastic collisions of NaK molecules in the 2(A)1Σ+ electronic state with helium, argon, and potassium atom perturbers. Several initial rotational levels J between 14 and 44 were investigated. Collisions involving molecules in low-lying vibrational levels (v = 0, 1, and 2) of the 2(A)1Σ+ state were studied using Fourier-transform spectroscopy. Collisions involving molecules in a higher vibrational level, v = 16, were studied using pump/probe, optical-optical double resonance spectroscopy. In addition, polarization spectroscopy measurements were carried out to study the transfer of orientation in these collisions. Many, but not all, of the measurements were carried out in the "single-collision regime" where more than one collision is unlikely to occur within the lifetime of the excited molecule. The analysis of the experimental data, which is described in detail, includes an estimate of effects of multiple collisions on the reported rate coefficients. The most significant result of these experiments is the observation of a strong propensity for ΔJ = even transitions in collisions involving either helium or argon atoms; the propensity is much stronger for helium than for argon. For the initial rotational levels studied experimentally, almost all initial orientation is preserved in collisions of NaK 2(A)1Σ+ molecules with helium. Roughly between 1/3 and 2/3 of the orientation is preserved in collisions with argon, and almost all orientation is destroyed in collisions with potassium atoms. Complementary measurements on rotationally inelastic collisions of NaCs 2(A)1Σ+ with argon do not show a ΔJ = even propensity. The experimental results are compared with new theoretical calculations of collisions of NaK 2(A)1Σ+ with helium and argon. The calculations are in good agreement with the absolute magnitudes of the experimentally determined rate coefficients and accurately reproduce the very strong propensity for ΔJ = even transitions in helium collisions and the less strong propensity for ΔJ = even transitions in argon collisions. The calculations also show that collisions with helium are less likely to destroy orientation than collisions with argon, in agreement with the experimental results.

Vaporization and atomization of uranium in a graphite tube electrothermal vaporizer: a mechanistic study using electrothermal vaporization inductively coupled plasma mass spectrometry and graphite furnace atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

Goltz, D. M.; Grégoire, D. C.; Byrne, J. P.; Chakrabarti, C. L.

1995-07-01

The mechanism of vaporization and atomization of U in a graphite tube electrothermal vaporizer was studied using graphite furnace atomic absorption spectrometry (GFAAS) and electrothermal vaporization inductively coupled plasma mass spectrometry (ETV-ICP-MS). Graphite furnace AAS studies indicate U atoms are formed at temperatures above 2400°C. Using ETV-ICP-MS, an appearance temperature of 1100°C was obtained indicating that some U vaporizes as U oxide. Although U carbides form at temperatures above 2000°C, ETV-ICP-MS studies show that they do not vaporize until 2600°C. In the temperature range between 2200°C and 2600°C, U atoms in GFAAS are likely formed by thermal dissociation of U oxide, whereas at higher temperatures, U atoms are formed via thermal dissociation of U carbide. The origin of U signal suppression in ETV-ICP-MS by NaCl was also investigated. At temperatures above 2000°C, signal suppression may be caused by the accelerated rate of formation of carbide species while at temperatures below 2000°C, the presence of NaCl may cause intercalation of the U in the graphite layers resulting in partial retention of U during the vaporization step. The use of 0.3% freon-23 (CHF 3) mixed with the argon carrier gas was effective in preventing the intercalation of U in graphite and U carbide formation at 2700°C.

Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries.

PubMed

Jena, Naresh K; Araujo, Rafael B; Shukla, Vivekanand; Ahuja, Rajeev

2017-05-17

Borophene, single atomic-layer sheet of boron ( Science 2015 , 350 , 1513 ), is a rather new entrant into the burgeoning class of 2D materials. Borophene exhibits anisotropic metallic properties whereas its hydrogenated counterpart borophane is reported to be a gapless Dirac material lying on the same bench with the celebrated graphene. Interestingly, this transition of borophane also rendered stability to it considering the fact that borophene was synthesized under ultrahigh vacuum conditions on a metallic (Ag) substrate. On the basis of first-principles density functional theory computations, we have investigated the possibilities of borophane as a potential Li/Na-ion battery anode material. We obtained a binding energy of -2.58 (-1.08 eV) eV for Li (Na)-adatom on borophane and Bader charge analysis revealed that Li(Na) atom exists in Li + (Na + ) state. Further, on binding with Li/Na, borophane exhibited metallic properties as evidenced by the electronic band structure. We found that diffusion pathways for Li/Na on the borophane surface are anisotropic with x direction being the favorable one with a barrier of 0.27 and 0.09 eV, respectively. While assessing the Li-ion anode performance, we estimated that the maximum Li content is Li 0.445 B 2 H 2 , which gives rises to a material with a maximum theoretical specific capacity of 504 mAh/g together with an average voltage of 0.43 V versus Li/Li + . Likewise, for Na-ion the maximum theoretical capacity and average voltage were estimated to be 504 mAh/g and 0.03 V versus Na/Na + , respectively. These findings unambiguously suggest that borophane can be a potential addition to the map of Li and Na-ion anode materials and can rival some of the recently reported 2D materials including graphene.

Clifford G. Shull, Neutron Diffraction, Hydrogen Atoms, and Neutron

Science.gov Websites

Analysis of NaH and NaD, DOE Technical Report, April 1947 The Diffraction of Neutrons by Crystalline Powders; DOE Technical Report; 1948 Neutron Diffraction Studies, DOE Technical Report, 1948 Laue Structure of Thorium and Zirconium Dihydrides by X-ray and Neutron Diffraction, DOE Technical Report, April

Electron affinities of the alkali dimers - Na2, K2, and Rb2

NASA Technical Reports Server (NTRS)

Partridge, H.; Dixon, D. A.; Walch, S. P.; Bauschlicher, C. W., Jr.; Gole, J. L.

1983-01-01

Ab initio calculations on the ground states of the alkali dimers, Na2, K2, and Rb2, and their anions are reported. The calculations employ large Gaussian basis sets and account for nearly all of the valence correlation energy. The calculated atomic electron affinities are within 0.02 eV of experiment and the calculated adiabatic electron affinities for Na2, K2, and Rb2 are, respectively, 0.470, 0.512, and 0.513 eV.

Reactions of solvated electrons initiated by sodium atom ionization at the vacuum-liquid interface.

PubMed

Alexander, William A; Wiens, Justin P; Minton, Timothy K; Nathanson, Gilbert M

2012-03-02

Solvated electrons are powerful reagents in the liquid phase that break chemical bonds and thereby create additional reactive species, including hydrogen atoms. We explored the distinct chemistry that ensues when electrons are liberated near the liquid surface rather than within the bulk. Specifically, we detected the products resulting from exposure of liquid glycerol to a beam of sodium atoms. The Na atoms ionized in the surface region, generating electrons that reacted with deuterated glycerol, C(3)D(5)(OD)(3), to produce D atoms, D(2), D(2)O, and glycerol fragments. Surprisingly, 43 ± 4% of the D atoms traversed the interfacial region and desorbed into vacuum before attacking C-D bonds to produce D(2).

Collisional Transfer of Population and Orientation in NaK

NASA Astrophysics Data System (ADS)

Wolfe, C. M.; Ashman, S.; Huennekens, J.; Beser, B.; Bai, J.; Lyyra, A. M.

2010-03-01

We report current work to study transfer of population and orientation in collisions of NaK molecules with argon and potassium atoms using polarization labeling (PL) and laser- induced fluorescence (LIF) spectroscopy. In the PL experiment, a circularly polarized pump laser excites a specific NaK A^1&+circ;(v'=16, J') <- X^1&+circ;(v''=0, J'±1) transition, creating an orientation (non-uniform MJ' level distribution) in both levels. The linearly polarized probe laser is scanned over various 3^1π(v, J'±1) <- A^1&+circ;(v'=16, J') transitions. The probe laser passes through a crossed linear polarizer before detection, and signal is recorded if the probe laser polarization has been modified by the vapor (which occurs when it comes into resonance with an oriented level). Using both spectroscopic methods, analysis of weak collisional satellite lines adjacent to these directly populated lines, as a function of argon buffer gas pressure and cell temperature, allows us to discern separately the effects collisions with argon atoms and potassium atoms have on the population and orientation of the molecule. In addition, code has been written which provides a theoretical analysis of the process, through a solution of the density matrix equations of motion for the system.

Syntheses and characterization of elpasolite-type ammonium alkali metal hexafluorometallates(III)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mi Jinxiao; Key Laboratory of New Processing Technology for Nonferrous Metals and Materials; Luo Shuming

Crystal structures of three fluorides (NH{sub 4}){sub 2}NaFeF{sub 6}, (Fe), (NH{sub 4}){sub 2}NaGaF{sub 6}, (Ga), and (NH{sub 4}){sub 2}NaCrF{sub 6}, (Cr), as well as a substituted compound [(NH{sub 4}){sub 1-x}K{sub x}]{sub 2}KAlF{sub 6} (x{approx}0.17), (Al), have been refined using single-crystal and powder X-ray diffraction techniques. All these four ammonium hexafluorides have a cubic elpasolite-type structure and crystallize in the space group Fm3-bar m with lattice constants a=8.483(3), 8.450 (3), 8.4472(2) and 8.724(3) A for compounds (Fe), (Ga), (Cr) and (Al), respectively. The effective ionic radius of the ammonium ion calculated from those compounds has a mean value of R=1.729 Amore » for CN=12. An ultraviolet-visible absorption spectrum of (NH{sub 4}){sub 2}NaCrF{sub 6}, measured at room temperature, gives a crystal field (Dq=1575 cm{sup -1}) and Racah parameters (B=758 cm{sup -1} and C=3374 cm{sup -1}). Abnormal anisotropic thermal parameters of fluorine atoms have been observed in the compound (Al), and interpreted to arise from four strong hydrogen bonds (F...H-N) that are distributed in a square form around each fluorine atom. - Graphical abstract: Abnormal anisotropic thermal parameters of fluorine atoms have been observed in the compound [(NH{sub 4}){sub 1-x}K{sub x}]{sub 2}KAlF{sub 6} (x{approx}0.17), and interpreted to arise from four strong hydrogen bonds (F...H-N) that are distributed in a square form around each fluorine atom. The endmembers' phase transitions at low temperature are believed to be caused by them.« less

N ,N'-dimethylperylene-3,4,9,10-bis(dicarboximide) on alkali halide (001) surfaces

NASA Astrophysics Data System (ADS)

Fendrich, Markus; Lange, Manfred; Weiss, Christian; Kunstmann, Tobias; Möller, Rolf

2009-05-01

The growth of N ,N'-dimethylperylene-3,4,9,10-bis(dicarboximide) (DiMe-PTCDI) on KBr(001) and NaCl(001) surfaces has been studied. Experimental results have been achieved using frequency modulation atomic force microscopy at room temperature under ultrahigh vacuum conditions. On both substrates, DiMe-PTCDI forms molecular wires with a width of 10nm, typically, and a length of up to 600nm at low coverages. All wires grow along either the [110] direction (or [11¯0] direction, respectively) of the alkali halide (001) substrates. There is no wetting layer of molecules: atomic resolution of the substrates can be achieved between the wires. The wires are mobile on KBr but substantially more stable on NaCl. A p(2×2) superstructure in a brickwall arrangement on the ionic crystal surfaces is proposed based on electrostatic considerations. Calculations and Monte Carlo simulations using empirical potentials reveal possible growth mechanisms for molecules within the first layer for both substrates, also showing a significantly higher binding energy for NaCl(001). For KBr, the p(2×2) superstructure is confirmed by the simulations; for NaCl, a less dense, incommensurate superstructure is predicted.

Hydrothermal Atomic Force Microscopy Investigation of Barite Growth: Role of Spectator Ions in Elementary Step Edge Growth Kinetics and Hillock Morphology [Supporting Information Only

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jindra, Sarah A.; Bertagni, Angela L.; Bracco, Jacquelyn N.

Here, to better understand the role of spectator ions in barite growth, the kinetics of step edge growth on barite (001) surfaces were studied under various salt solutions. Hydrothermal atomic force microscopy (HAFM) was used to investigate the effect of background electrolytes (NaCl, NaBr, and NaNO 3) as a function of saturation index and ionic strength ( I) on barite growth sourced at dislocations at 108 °C. Results demonstrate that hillock morphology is affected by I, as well as type of anion, where the prevalence of steps aligned on the [010] direction is highest under Cl –. There is amore » modest increase in kinetic coefficient of 55–130% with a 10-fold increase in I for each salt. In comparing the kinetic coefficients of the salts at low ionic strength (0.01 M), there is a moderate difference, suggesting that the anion may play a role in barium attachment.« less

1,4-Dihydroxy fatty acids: Artifacts by reduction of di- and polyunsaturated fatty acids with sodium borohydride

NASA Astrophysics Data System (ADS)

Thiemt, Simone; Spiteller, Gerhard

1997-01-01

In an effort to detect lipid peroxidation products in human blood plasma, samples were treated with NaBH4 to reduce the reactive hydroperoxides to hydroxy compounds. After saponification of the lipids, the free fatty acid fraction obtained by extraction was methylated and separated by TLC. The fractions containing polar compounds were trimethylsilylated and subjected to gas chromatography-mass spectrometry (GC/MS). Mass spectra allowed us to detect previously unknown 1,4-dihydroxy fatty acids due to their typical fragmentation pattern. If the reduction was carried out with NaBD4 instead of NaBH4, incorporation of two deuterium atoms was observed (appropriate mass shift). The two oxygen atoms of the hydroxyl groups were incorporated from air as shown by an experiment in 18O2 atmosphere. The reaction required the presence of free acids, indicating that BH3 was liberated, added to a 1,4-pentadiene system, and finally produced 1,4-diols by air oxidation.

Atomic masses of {sup 6}Li,{sup 23}Na,{sup 39,41}K,{sup 85,87}Rb, and {sup 133}Cs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mount, Brianna J.; Redshaw, Matthew; Myers, Edmund G.

2010-10-15

The atomic masses of the alkali-metal isotopes {sup 6}Li,{sup 23}Na,{sup 39,41}K,{sup 85,87}Rb, and {sup 133}Cs have been obtained from measurements of cyclotron frequency ratios of pairs of ions simultaneously trapped in a Penning trap. The results, with one standard deviation uncertainty, are: M({sup 6}Li)=6.015 122 887 4(16)u,M({sup 23}Na)=22.989769 282 8(26)u,M({sup 39}K)=38.963 706 485 6(52)u,M({sup 41}K)=40.961 825 257 4(48)u,M({sup 85}Rb)=84.911 789739(9)u,M({sup 87}Rb)=86.909 180 535(10)u, and M({sup 133}Cs)=132.905 451 963(13)u. Our mass of {sup 6}Li yields an improved neutron separation energy for {sup 7}Li of 7251.1014(45) keV.

Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites.

PubMed

Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Zan, Wenyan; Gao, Xionghou; Yao, Xiaojun

2015-01-01

In this work, the adsorption behavior of nitrogen containing compounds including NH3, pyridine, quinoline, and carbazole on Na(I)Y and rare earth exchanged La(III)Y, Pr(III)Y, Nd(III)Y zeolites was investigated by density functional theory (DFT) calculations. The calculation results demonstrate that rare earth exchanged zeolites have stronger adsorption ability for nitrogen containing compounds than Na(I)Y. Rare earth exchanged zeolites exhibit strongest interaction with quinoline while weakest with carbazole. Nd(III)Y zeolites are found to have strongest adsorption to all the studied nitrogen containing compounds. The analysis of the electronic total charge density and electron orbital overlaps show that nitrogen containing compounds interact with zeolites by π-electrons of the compounds and the exchanged metal atom. Mulliken charge population analysis also proves that adsorption energies are strongly dependent on the charge transfer between the nitrogen containing molecules and exchanged metal atom in the zeolites.

Mercury's Na Exosphere from MESSENGER Data

NASA Technical Reports Server (NTRS)

Killen, Rosemary M.; Burger, M. H.; Cassidy, T. A.; Sarantos, M.; Vervack, R. J.; McClintock, W. El; Merkel, A. W.; Sprague, A. L.; Solomon, S. C.

2012-01-01

MESSENGER entered orbit about Mercury on March 18, 2011. Since then, the Ultraviolet and Visible Spectrometer (UWS) channel of MESSENGER's Mercury Atmospheric and Surface Composition Spectrometer (MASCS) has been observing Mercury's exosphere nearly continuously. Daily measurements of Na brightness were fitted with non-uniform exospheric models. With Monte Carlo sampling we traced the trajectories of a representative number of test particles, generally one million per run per source process, until photoionization, escape from the gravitational well, or permanent sticking at the surface removed the atom from the simulation. Atoms were assumed to partially thermally accommodate on each encounter with the surface with accommodation coefficient 0.25. Runs for different assumed source processes are run separately, scaled and co-added. Once these model results were saved onto a 3D grid, we ran lines of sight from the MESSENGER spacecraft :0 infinity using the SPICE kernels and we computed brightness integrals. Note that only particles that contribute to the measurement can be constrained with our method. Atoms and molecules produced on the nightside must escape the shadow in order to scatter light if the excitation process is resonant-light scattering, as assumed here. The aggregate distribution of Na atoms fits a 1200 K gas, with a PSD distribution, along with a hotter component. Our models constrain the hot component, assumed to be impact vaporization, to be emitted with a 2500 K Maxwellian. Most orbits show a dawnside enhancement in the hot component broadly spread over the leading hemisphere. However, on some dates there is no dawn/dusk asymmetry. The portion of the hot/cold source appears to be highly variable.

The structural and electronic properties of metal atoms adsorbed on graphene

NASA Astrophysics Data System (ADS)

Liu, Wenjiang; Zhang, Cheng; Deng, Mingsen; Cai, Shaohong

2017-09-01

Based on density functional theory (DFT), we studied the structural and electronic properties of seven different metal atoms adsorbed on graphene (M + graphene). The geometries, adsorption energies, density of states (DOS), band structures, electronic dipole moment, magnetic moment and work function (WF) of M + graphene were calculated. The adsorption energies ΔE indicated that Li, Na, K, Ca and Fe adsorbed on graphene were tending to form stable structures. However, diffusion would occur on Cu and Ag adsorbed on graphene. In addition, the electronic structure near the Fermi level of graphene was significantly affected by Fe (Cu and Ag), compared with Li (Na, K and Ca). The electronic dipole moment and magnetic moment of M + graphene were sensitive to the adsorbed metal atoms. Moreover, we found electropositive (electronegative) adsorption can decrease (increase) the WF of the surface. Specially, the WF of Ag + graphene and Fe + graphene would increase because surface dipole moment make a contribution to electron.

Studies for the Loss of Atomic and Molecular Species from Io

NASA Technical Reports Server (NTRS)

Smyth, William H.

1997-01-01

The general objective of this project is to advance our theoretical understanding of Io's atmosphere by studying how various atomic and molecular species are lost from this atmosphere and are distributed near the satellite and in the circumplanetary environment of Jupiter. The project is divided into well-defined studies described for the likely dominant atmospheric gases involving species of the SO2 family (SO2, SO, 02, 0, S) and for the trace atmospheric gas atomic sodium. The relative abundance of the members of the S02 family and Na (and its parent Na(x)) at the satellite exobase and their relative spatial densities beyond in the extended corona of lo are not well known but will depend upon a number of factors including the upward transport rate of gases from below, the velocity distribution and corresponding escape rate of gases at the exobase, and the operative magnetospheric/solar-photon driven chemistry for the different gases. This question of relative abundance will be studied in this project.

Interactions and low-energy collisions between an alkali ion and an alkali atom of a different nucleus

NASA Astrophysics Data System (ADS)

Rakshit, Arpita; Ghanmi, Chedli; Berriche, Hamid; Deb, Bimalendu

2016-05-01

We study theoretically interaction potentials and low-energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems such as X + {{{Y}}}+, where X({{{Y}}}+) is either Li(Cs+) or Cs(Li+), Na(Cs+) or Cs(Na+) and Li(Rb+) or Rb(Li+). We calculate the molecular potentials of the ground and first two excited states of these three systems using a pseudopotential method and compare our results with those obtained by others. We derive ground-state scattering wave functions and analyze the cold collisional properties of these systems for a wide range of energies. We find that, in order to get convergent results for the total scattering cross sections for energies of the order 1 K, one needs to take into account at least 60 partial waves. The low-energy scattering properties calculated in this paper may serve as a precursor for experimental exploration of quantum collisions between an alkali atom and an alkali ion of a different nucleus.

High-precision Q EC -value measurement of the superallowed β + emitter Mg 22 and an ab initio evaluation of the A = 22 isobaric triplet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reiter, M. P.; Leach, K. G.; Drozdowski, O. M.

The direct atomic mass difference between 22Mg and 22Na was measured using TRIUMF's Ion Trap for Atomic and Nuclear Science (TITAN) and was determined to be Q=4781.40(22) keV. This measurement represents the most precise single measurement of this quantity to date.

High-precision Q EC -value measurement of the superallowed β + emitter Mg 22 and an ab initio evaluation of the A = 22 isobaric triplet

DOE PAGES

Reiter, M. P.; Leach, K. G.; Drozdowski, O. M.; ...

2017-11-06

The direct atomic mass difference between 22Mg and 22Na was measured using TRIUMF's Ion Trap for Atomic and Nuclear Science (TITAN) and was determined to be Q=4781.40(22) keV. This measurement represents the most precise single measurement of this quantity to date.

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

NASA Astrophysics Data System (ADS)

Di Pasquale, Nicodemo; Davie, Stuart J.; Popelier, Paul L. A.

2018-06-01

Using the machine learning method kriging, we predict the energies of atoms in ion-water clusters, consisting of either Cl- or Na+ surrounded by a number of water molecules (i.e., without Na+Cl- interaction). These atomic energies are calculated following the topological energy partitioning method called Interacting Quantum Atoms (IQAs). Kriging predicts atomic properties (in this case IQA energies) by a model that has been trained over a small set of geometries with known property values. The results presented here are part of the development of an advanced type of force field, called FFLUX, which offers quantum mechanical information to molecular dynamics simulations without the limiting computational cost of ab initio calculations. The results reported for the prediction of the IQA components of the energy in the test set exhibit an accuracy of a few kJ/mol, corresponding to an average error of less than 5%, even when a large cluster of water molecules surrounding an ion is considered. Ions represent an important chemical system and this work shows that they can be correctly taken into account in the framework of the FFLUX force field.

Extended x-ray absorption fine structure study of phase transitions in the piezoelectric perovskite K0.5Na0.5NbO3

NASA Astrophysics Data System (ADS)

Kodre, A.; Tellier, J.; Arčon, I.; Malič, B.; Kosec, M.

2009-06-01

Following an x-ray diffraction study of phase transitions of the piezoelectric perovskite K0.5Na0.5NbO3 the structural changes of the material are studied using extended x-ray absorption fine structure analysis, whereby the neighborhood of Nb atom is determined in the temperature range of monoclinic, tetragonal, and cubic phases. Within the entire range Nb atom is displaced from the center of the octahedron of its immediate oxygen neighbors, as witnessed by the splitting of Nb-O distance. The model shows high prevalence of the displacement in the (111) crystallographic direction of the simple perovskite cell. The corresponding splitting of the Nb-Nb distance is negligible. There is no observable disalignment of the linear Nb-O-Nb bonds from the ideal cubic arrangement, judging from the intensity of the focusing of the photoelectron wave on the Nb-Nb scattering path by the interposed oxygen atom. As a general result, the phase transitions are found as an effect of the long-range order, while the placement of the atoms in the immediate vicinity remains largely unaffected.

First-Principles Calculations for Chemical Reaction between Sodium Diethyldithiocarbamate and Transition-Metal (Cr) atom to Produce Cr(DDC)3 and Cr(DDC)2ODDC

NASA Astrophysics Data System (ADS)

Setiyanto, Henry; Muhida, Rifki; Kishi, Tomoya; Rempillo, Ofelia; Rahman, Mahmudur; Dipojono, Hermawan Kresno; Di\\ {n}o, Wilson Agerico; Matsumoto, Shigeno; Kasai, Hideaki

2006-10-01

We investigate the chemical reaction between a Cr transition-metal atom and sodium diethyldithiocarbamate (NaDDC), a complexing agent used to detect and extract Cr in human blood samples. Using density-functional-theory-based calculations, we determine their stable structures of Cr(DDC)2ODDC and Cr(DDC)3 complexes and obtain their dissociation energies. We found dissociation energies of -10.66 and -3.24 eV for Cr(DDC)2ODDC and Cr(DDC)3 complexes, respectively. Hence, on the basis of dissociation energies, we have verified that the reaction of NaDDC with Cr produces Cr(DDC)2ODDC as a major product.

The existence and stability of the anions matching the MFk+2- formula (M = Li, Na, K, Be, Mg, Ca, B, Al, Ga)

NASA Astrophysics Data System (ADS)

Marchaj, Marzena; Freza, Sylwia; Skurski, Piotr

2013-02-01

The electronic stabilities of the MFk+2- anions (where M = Li, Na, K, Be, Mg, Ca, B, Al, Ga; and k is the maximal formal valence of atom M) were investigated at the OVGF/6-311 + G(3df) level. The vertical electron detachment energies (VDE) of the anions examined were found to be large (7.1-10.1 eV) albeit not significantly exceeding those for the corresponding MFk+1- superhalogen anions. Even though all the MFk+2- species studied were predicted to be both geometrically and electronically stable, some of them turned out to be thermodynamically unstable (i.e., susceptible to the F atom loss).

Na{sub 6}B{sub 13}O{sub 22.5}, a new noncentrosymmetric sodium borate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Penin, N.; Touboul, M.; Nowogrocki, G.

2005-03-15

Na{sub 6}B{sub 13}O{sub 22.5} (B/Na=2.17) single crystals were obtained by heating, melting and appropriately cooling borax, Na{sub 2}[B{sub 4}O{sub 5}(OH){sub 4}].8H{sub 2}O. Its formula has been determined by the resolution of the structure from single-crystal X-ray diffraction data. The compound crystallizes in the noncentrosymmetric orthorhombic Iba2 space group, with the following unit cell parameters: a=33.359(11)A, b=9.554(3)A, c=10.644(4)A; V=3392.4(19)A{sup 3}; Z=8. The crystal structure was solved from 3226 reflections until R{sub 1}=0.0385. It exhibits a three-dimensional framework built up from BO{sub 3} triangles ({delta}) and BO{sub 4} tetrahedra (T). Two kinds of borate groups can be considered forming two different doublemore » B{sub 3}O{sub 3} rings: two B{sub 4}O{sub 9} (linkage by two boron atoms) and one B{sub 5}O{sub 11} (linkage by one boron atom); the shorthand notation of the new fundamental building block (FBB) existing in this compound is: 13: {infinity}{sup 3} [(5: 3{delta}+2T)+2(4: 2{delta}+2T)]. The discovery of this new borate questions the real number of Na{sub 2}B{sub 4}O{sub 7} varieties. The existence of Na{sub 6}B{sub 13}O{sub 22.5} (B/Na=2.17) and of another recently discovered borate, Na{sub 3}B{sub 7}O{sub 12} (B/Na=2.33; FBB 7: {infinity}{sup 3} [(3: 2{delta}+T)+(3: {delta}+2T)+(1: {delta})], with a composition close to the long-known borate {alpha}-Na{sub 2}B{sub 4}O{sub 7} (B/Na=2; FBB 8: {infinity}{sup 3} [(5: 3{delta}+2T)+(3: 2{delta}+T)], may explain the very complex equilibria reported in the Na{sub 2}O-B{sub 2}O{sub 3} phase diagram, especially in this range of composition.« less

Quantum coherent tractor beam effect for atoms trapped near a nanowaveguide

PubMed Central

Sadgrove, Mark; Wimberger, Sandro; Nic Chormaic, Síle

2016-01-01

We propose several schemes to realize a tractor beam effect for ultracold atoms in the vicinity of a few-mode nanowaveguide. Atoms trapped near the waveguide are transported in a direction opposite to the guided mode propagation direction. We analyse three specific examples for ultracold 23Na atoms trapped near a specific nanowaveguide (i.e. an optical nanofibre): (i) a conveyor belt-type tractor beam effect, (ii) an accelerator tractor beam effect, and (iii) a quantum coherent tractor beam effect, all of which can effectively pull atoms along the nanofibre toward the light source. This technique provides a new tool for controlling the motion of particles near nanowaveguides with potential applications in the study of particle transport and binding as well as atom interferometry. PMID:27440516

Corrosive effects of fluoride on titanium: investigation by X-ray photoelectron spectroscopy, atomic force microscopy, and human epithelial cell culturing.

PubMed

Stájer, Anette; Ungvári, Krisztina; Pelsoczi, István K; Polyánka, Hilda; Oszkó, Albert; Mihalik, Erzsébet; Rakonczay, Zoltán; Radnai, Márta; Kemény, Lajos; Fazekas, András; Turzó, Kinga

2008-11-01

High fluoride (F(-)) concentrations and acidic pH impair the corrosion resistance of titanium (Ti). Effects of F(-)-containing caries-preventive prophylactic rinses, and gels on Ti were investigated by X-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM). Human epithelial cell attachment and proliferation were investigated by dimethylthiazol-diphenyl tetrazolium bromide (MTT) and protein content assays. Aqueous 1% NaF solution (3800 ppm F(-), pH 4.5) or high (12,500 ppm) F(-) content gel (pH 4.8) strongly corroded the surface and modified its composition. XPS revealed formation of a strongly bound F(-)-containing complex (Na(2)TiF(6)). AFM indicated an increase in roughness (R(a)) of the surfaces: 10-fold for the NaF solution and smaller for the gel or a mouthwash (250 ppm F(-), pH 4.4). MTT revealed that cell attachment was significantly increased by the gel, but was not disturbed by either the mouthwash or the NaF. Cell proliferation determined by MTT decreased significantly only for the NaF-treated samples; protein content assay experiments showed no such effect. This study indicates that epithelial cell culturing results can depend on the method used, and the adverse effects of a high F(-) concentration and low pH should be considered when prophylactic gels are applied by patients with Ti implants or other dental devices.

Rubidium distribution at atomic scale in high efficient Cu(In,Ga)Se2 thin-film solar cells

NASA Astrophysics Data System (ADS)

Vilalta-Clemente, Arantxa; Raghuwanshi, Mohit; Duguay, Sébastien; Castro, Celia; Cadel, Emmanuel; Pareige, Philippe; Jackson, Philip; Wuerz, Roland; Hariskos, Dimitrios; Witte, Wolfram

2018-03-01

The introduction of a rubidium fluoride post deposition treatment (RbF-PDT) for Cu(In,Ga)Se2 (CIGS) absorber layers has led to a record efficiency up to 22.6% for thin-film solar cell technology. In the present work, high efficiency CIGS samples with RbF-PDT have been investigated by atom probe tomography (APT) to reveal the atomic distribution of all alkali elements present in CIGS layers and compared with non-treated samples. A Scanning Electron Microscopy Dual beam station (Focused Ion Beam-Gas Injection System) as well as Transmission Kikuchi diffraction is used for atom probe sample preparation and localization of the grain boundaries (GBs) in the area of interest. The analysis of the 3D atomic scale APT reconstructions of CIGS samples with RbF-PDT shows that inside grains, Rb is under the detection limit, but the Na concentration is enhanced as compared to the reference sample without Rb. At the GBs, a high concentration of Rb reaching 1.5 at. % was found, and Na and K (diffusing from the glass substrate) are also segregated at GBs but at lower concentrations as compared to Rb. The intentional introduction of Rb leads to significant changes in the chemical composition of CIGS matrix and at GBs, which might contribute to improve device efficiency.

Analysis of Dithiocarbamate Fungicides in Vegetable Matrices Using HPLC-UV Followed by Atomic Absorption Spectrometry.

PubMed

Al-Alam, Josephine; Bom, Laura; Chbani, Asma; Fajloun, Ziad; Millet, Maurice

2017-04-01

A simple method combining ion-pair methylation, high-performance liquid chromatography (HPLC) analysis with detection at 272 nm and atomic absorption spectrometry was developed in order to determine 10 dithiocarbamate fungicides (Dazomet, Metam-sodium, Ferbam, Ziram, Zineb, Maneb, Mancozeb, Metiram, Nabam and Propineb) and distinguish ethylenbisdithiocarbamates (EBDTCs) Zineb, Maneb and Mancozeb in diverse matrices. This method associates reverse phase analysis by HPLC analysis with detection at 272 nm, with atomic absorption spectrometry in order to distinguish, with the same extraction protocol, Maneb, Mancozeb and Zineb. The limits of detection (0.4, 0.8, 0.5, 1.25 and 1.97) and quantification (1.18, 2.5, 1.52, 4.2 and 6.52) calculated in injected nanogram, respectively, for Dazomet, Metam-Na, dimethyldithiocarbamates (DMDTCs), EBDTCs and propylenebisdithiocarbamates (PBDTCs) justify the sensitivity of the method used. The coefficients of determination R2 were 0.9985, 0.9978, 0.9949, 0.988 and 0.9794, respectively, for Dazomet, Metam-Na, DMDTCs, EBDTCs and PBDTCs, and the recovery from fortified apple and leek samples was above 90%. Results obtained with the atomic absorption method in comparison with spectrophotometric analysis focus on the importance of the atomic absorption as a complementary specific method for the distinction between different EBDTCs fungicides. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Adsorption of alkali and alkaline earth metal atoms and dimers on monolayer germanium carbide

NASA Astrophysics Data System (ADS)

Gökçe, Aytaç Gürhan; Ersan, Fatih

2017-01-01

First-principles plane wave calculations have been performed to study the adsorption of alkali and alkaline earth metals on monolayer germanium carbide (GeC). We found that the favourable adsorption sites on GeC sheet for single alkali and alkaline earth adatoms are generally different from graphene or germanene. Among them, Mg, Na and their dimers have weakly bounded to GeC due to their closed valence electron shells, so they may have high mobility on GeC. Two different levels of adatom coverage (? and ?) have been investigated and we concluded that different electronic structures and magnetic moments for both coverages owing to alkali and alkaline earth atoms have long range electrostatic interactions. Lithium atom prefers to adsorbed on hollow site similar to other group-IV monolayers and the adsorption results in metallisation of GeC instead of semiconducting behaviour. Na and K adsorption can induce 1 ? total magnetic moment on GeC structures and they have shown semiconductor property which may have potential use in spintronic devices. We also showed that alkali or alkaline earth metal atoms can form dimer on GeC sheet. Calculated adsorption energies suggest that clustering of alkali and alkaline earth atoms is energetically favourable. All dimer adsorbed GeC systems have nonmagnetic semiconductor property with varying band gaps from 0.391 to 1.311 eV which are very suitable values for various device applications.

Relativistic Effects and Gold Site Distributions: Synthesis, Structure, and Bonding in a Polar Intermetallic Na6Cd16Au7

DOE Office of Scientific and Technical Information (OSTI.GOV)

Samal, Saroj L.; Corbett, John D.

Na{sub 6}Cd{sub 16}Au{sub 7} has been synthesized via typical high-temperature reactions, and its structure refined by single crystal X-ray diffraction as cubic, Fm{bar 3}m, a = 13.589(1) {angstrom}, Z = 4. The structure consists of Cd{sub 8} tetrahedral star (TS) building blocks that are face capped by six shared gold (Au2) vertexes and further diagonally bridged via Au1 to generate an orthogonal, three-dimensional framework [Cd{sub 8}(Au2){sub 6/2}(Au1){sub 4/8}], an ordered ternary derivative of Mn{sub 6}Th{sub 23}. Linear muffin-tin-orbital (LMTO)-atomic sphere approximation (ASA) electronic structure calculations indicate that Na{sub 6}Cd{sub 16}Au{sub 7} is metallic and that {approx}76% of the total crystalmore » orbital Hamilton populations (-ICOHP) originate from polar Cd-Au bonding with 18% more from fewer Cd-Cd contacts. Na{sub 6}Cd{sub 16}Au{sub 7} (45 valence electron count (vec)) is isotypic with the older electron-richer Mg{sub 6}Cu{sub 16}Si{sub 7} (56 vec) in which the atom types are switched and bonding characteristics among the network elements are altered considerably (Si for Au, Cu for Cd, Mg for Na). The earlier and more electronegative element Au now occupies the Si site, in accord with the larger relativistic bonding contributions from polar Cd-Au versus Cu-Si bonds with the neighboring Cd in the former Cu positions. Substantial electronic differences in partial densities-of-states (PDOS) and COHP data for all atoms emphasize these. Strong contributions of nearby Au 5d{sup 10} to bonding states without altering the formal vec are the likely origin of these effects.« less

Coupled channel effects on resonance states of positronic alkali atom

NASA Astrophysics Data System (ADS)

Yamashita, Takuma; Kino, Yasushi

2018-01-01

S-wave Feshbach resonance states belonging to dipole series in positronic alkali atoms (e+Li, e+Na, e+K, e+Rb and e+Cs) are studied by coupled-channel calculations within a three-body model. Resonance energies and widths below a dissociation threshold of alkali-ion and positronium are calculated with a complex scaling method. Extended model potentials that provide positronic pseudo-alkali-atoms are introduced to investigate the relationship between the resonance states and dissociation thresholds based on a three-body dynamics. Resonances of the dipole series below a dissociation threshold of alkali-atom and positron would have some associations with atomic energy levels that results in longer resonance lifetimes than the prediction of the analytical law derived from the ion-dipole interaction.

N-alkyl pyrrolidone ether podands as versatile alkali metal ion chelants.

PubMed

Perrin, Andrea; Myers, Dominic; Fucke, Katharina; Musa, Osama M; Steed, Jonathan W

2014-02-28

This work explores the coordination chemistry of a bis(pyrrolidone) ether ligand. Pyrrolidones are commercially important functional groups because of the high polarity and hence high hydrophilicity and surface affinity. An array of alkali metal ion complexes of a podand bearing two pendant pyrrolidone functionalities, namely 1-{2-[2-(2-oxo-pyrrolid-1-yl)-ethoxy]-ethyl}-pyrrolid-2-one (1) are reported. Reaction of this ligand with sodium hexafluorophosphate gives two discrete species of formulae [Na(1)2]PF6 (3) and [Na3(H2O)2(μ-1)2](PF6)3 (4), and a coordination polymer {[Na3(μ3-1)3(μ2-1)](PF6)3}n (5). The same reaction in methanol gives a 1 : 1 complex, namely [Na2(μ-1)2(MeOH)2](PF6)2 (6). Use of tetraphenyl borate as a less coordinating counter ion gives [Na2(1)2(H2O)4](BPh4)2 (7) and [Na2(1)4](BPh4)2 (8). Two potassium complexes have also been isolated, a monomer [K(1)2]PF6 (9) and a cyclic tetramer [K4(μ4-H2O)2(μ-1)4](PF6)4 (10). The structures illustrate the highly polar nature of the amide carbonyl moiety within bis(pyrrolidone) ethers with longer interactions to the ether oxygen atom. The zinc complex is also reported and {[ZnCl2(μ-1)]}n (11) exhibits bonding only to the carbonyl moieties. The ether oxygen atom is not necessary for Na(+) complexation as exemplified by the structure of the sodium complex of the analogue 1,3-bis(pyrrolid-2-on-1-yl)butane (2). Reaction of compound 1 with lithium salts results in isolation of the protonated ligand.

Determination of palladium and platinum by atomic absorption

USGS Publications Warehouse

Schnepfe, M.M.; Grimaldi, F.S.

1969-01-01

Palladium and platinum are determined by atomic absorption after fire-assay concentration into a gold bead. The limit of determination is ~0??06 ppm in a 20-g sample. Serious depressive interelement interferences are removed by buffering the solutions with a mixture of cadmium and copper sulphates with cadmium and copper concentrations each at 0??5%. Substantial amounts of Ag, Al, Au, Bi, Ca, Co, Cr, Fe, Hg, K, La, Mg, Mn, Mo, Na, Ni, Pb, Te, Ti, V, Y, Zn, and the platinum metals do not interfere in the atomic-absorption determination. ?? 1969.

Opportunities for Laboratory Opacity Chemistry Studies to Facilitate Characterization of Young Giant Planets and Brown Dwarfs

NASA Technical Reports Server (NTRS)

Marley, Mark; Freedman, Richard S.

2015-01-01

The thermal emission spectra of young giant planets is shaped by the opacity of atoms and molecules residing in their atmospheres. While great strides have been made in improving the opacities of important molecules, particularly NH3 and CH4, at high temperatures, much more work is needed to understand the opacity and chemistry of atomic Na and K. The highly pressure broadened fundamental band of Na and K in the optical stretches into the near-infrared, strongly influencing the shape of the Y and K spectral bands. Since young giant planets are bright in these bands it is important to understand the influences on the spectral shape. Discerning gravity and atmospheric composition is difficult, if not impossible, without both good atomic opacities as well as an excellent understanding of the relevant atmospheric chemistry. Since Na and K condense at temperatures near 500 to 600 K, the chemistry of the condensation process must be well understood as well, particularly any disequilibrium chemical pathways. Comparisons of the current generation of sophisticated atmospheric models and available data, however, reveal important shortcomings in the models. We will review the current state of observations and theory of young giant planets and will discuss these and other specific examples where improved laboratory measurements for alkali compounds have the potential of substantially improving our understanding of these atmospheres.

Electrochemistry of Metal Surfaces

DTIC Science & Technology

1990-06-30

i) 3-pyridine carboxylic acid ( nicotinic acid, NA) binds to Pt surfaces through both the nitrogen atom and an oxygen atom of the carboxylate group...formed from aqueous electrolytes at Pt(1l1) electrode surfaces have been compared with the IR and Raman spectra of the unadsorbed compounds in order...vibrational absorptivities between EELS spectra of adsorbed species and IR and Raman spectra of the corresponding unadsorbed compounds (146). Of

The relative viscosity of NaNO 3 and NaNO 2 aqueous solutions

DOE PAGES

Reynolds, Jacob G.; Mauss, Billie M.; Daniel, Richard C.

2018-05-09

In aqueous solution, both nitrate and nitrite are planar, monovalent, and have the same elements but different sizes and charge densities. Comparing the viscosity of NaNO 2 and NaNO 3 aqueous solutions provides an opportunity to determine the relative importance of anion size versus strength of anion interaction with water. The viscosity of aqueous NaNO 2 and NaNO 3 were measured over a temperature and concentration range relevant to nuclear waste processing. The viscosity of NaNO 2 solutions was consistently larger than NaNO 3 under all conditions, even though nitrate is larger than nitrite. This was interpreted in terms ofmore » quantum mechanical charge field molecular dynamics calculations that indicate that nitrite forms more and stronger hydrogen bonds with water per oxygen atom than nitrate. Furthermore, these hydrogen bonds inhibit rotational motion required for fluid flow, thus increasing the nitrite solution viscosity relative to that of an equivalent nitrate solution.« less

The relative viscosity of NaNO 3 and NaNO 2 aqueous solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reynolds, Jacob G.; Mauss, Billie M.; Daniel, Richard C.

In aqueous solution, both nitrate and nitrite are planar, monovalent, and have the same elements but different sizes and charge densities. Comparing the viscosity of NaNO 2 and NaNO 3 aqueous solutions provides an opportunity to determine the relative importance of anion size versus strength of anion interaction with water. The viscosity of aqueous NaNO 2 and NaNO 3 were measured over a temperature and concentration range relevant to nuclear waste processing. The viscosity of NaNO 2 solutions was consistently larger than NaNO 3 under all conditions, even though nitrate is larger than nitrite. This was interpreted in terms ofmore » quantum mechanical charge field molecular dynamics calculations that indicate that nitrite forms more and stronger hydrogen bonds with water per oxygen atom than nitrate. Furthermore, these hydrogen bonds inhibit rotational motion required for fluid flow, thus increasing the nitrite solution viscosity relative to that of an equivalent nitrate solution.« less

Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumagai, Tomohisa, E-mail: kumagai@criepi.denken.or.jp; Nakamura, Kaoru; Yamada, Susumu

The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity ofmore » Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.« less

Density functional theory calculations for armchair stanene nanoribbons with fluorine and sulfur functionalization

NASA Astrophysics Data System (ADS)

Zhang, J.; Lang, X. Y.; Jiang, Q.

2018-07-01

A systematic density functional theory calculation has been carried out to study the effect of edge terminating of F and S elements with different edge natures on the structure and electronic properties of armchair stanene nanoribbons (ASnNRs). Moreover, the corresponding size (ribbon width Na) dependence on these properties is also considered. The energy gap was found to be oscillated as a function of Na and could be classified into three distinct groups of 3m, 3m + 1 and 3m + 2. In addition, the energy gaps of ASnNRs saturated by S atoms differ from that did by F and H atoms in vibration trends as well VBM and CBM changes, where the energy gap is a direct energy gap with a moderate size.

Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations. M.S. Thesis

NASA Technical Reports Server (NTRS)

Simsic, P. L.

1974-01-01

Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

Chemistry of impact events on Mercury

NASA Astrophysics Data System (ADS)

Berezhnoy, Alexey A.

2018-01-01

Based on the equilibrium thermochemical approach and quenching theory, formation of molecules and dust grains in impact-produced clouds formed after collisions between meteoroids and Mercury is considered. Based on observations of Al, Fe, and Mn atoms in the exosphere of Mercury and new results of studies of the elemental composition of the surface of Mercury, quenching temperatures and pressures of main chemical reactions and condensation of dust particles were estimated. The behavior of the main Na-, K-, Ca-, Fe-, Al-, Mn-, Mg-, Si-, Ti, Ni-, Cr-, Co, Zn-, O-, H-, S-, C-, Cl-, N-, and P-containing species delivered to the Hermean exosphere during meteoroid impacts was studied. The importance of meteoroid bombardment as a source of Na, K, Ca, Fe, Al, Mn, Mg, and O atoms in the exosphere of Mercury is discussed.

Superhalogen properties of hetero-binuclear anions MM‧F4- and MM″F5- (M = Li, Na, M‧ = Be, Mg, Ca; M″ = B, Al, Ga)

NASA Astrophysics Data System (ADS)

Yang, Hui; Li, Ying; He, Hui-Min; Tong, Jing; Wu, Di; Li, Zhi-Ru

2017-09-01

Hetero-binuclear superhalogen anions, namely MM‧F4- and MM″F5- (M = Li, Na; M‧ = Be, Mg, Ca; M″ = B, Al, Ga), have been theoretically characterized at the MP2(FULL)/6-311+G(3df) level. It is found that two central atoms can be linked by at most three fluorine ligands. The large vertical electron detachment energies (VDEs, 7.449-8.978 eV) verify the superhalogen identity of these anions. The VDEs of both MM‧F4- and MM″F5- decrease when the atomic size of M increases whereas increase with the size of M‧ and M″. Besides, the extra electron distribution also has effect on the VDEs of such superhalogen anions.

Multiple Aromaticity and Antiaromaticity in Silicon Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhai, Hua JIN.; Kuznetsov, A E.; Boldyrev, Alexander I.

A series of silicon clusters containing four atoms but with different charge states (Si{sub 4}{sup 2+}, Si{sub 4}, Si{sub 4}{sup 2-}, and NaSi{sub 4}{sup -}) were studied by photoelectron spectroscopy and ab initio calculations. Structure evolution and chemical bonding in this series were interpreted in terms of aromaticity and antiaromaticity, which allowed the prediction of how structures of the four-atom silicon clusters change upon addition or removal of two electrons. It is shown that Si{sub 4}{sup 2+} is square-planar, analogous to the recently discovered aromatic Al{sub 4}{sup 2-} cluster. Upon addition of two electrons, neutral Si{sub 4} becomes {sigma}-antiaromatic andmore » exhibits a rhombus distortion. Adding two more electrons to Si{sub 4} leads to two energetically close structures of Si{sub 4}{sup 2-}: either a double antiaromatic parallelogram structure or an aromatic system with a butterfly distortion. Because of the electronic instability of doubly charged Si{sub 4}{sup 2-}, a stabilizing cation (Na{sup +}) was used to produce Si{sub 4}{sup 2-} in the gas phase in the form of Na{sup +}[Si{sub 4}{sup 2-}], which was characterized experimentally by photoelectron spectroscopy. Multiple antiaromaticity in the parallelogram Na{sup +}[Si{sub 4}{sup 2-}] species is highly unusual.« less

Cellular toxicity of TiO2-based nanofilaments.

PubMed

Magrez, Arnaud; Horváth, Lenke; Smajda, Rita; Salicio, Valérie; Pasquier, Nathalie; Forró, László; Schwaller, Beat

2009-08-25

At present, nanofilaments are not exclusively based on carbon atoms but can be produced from many inorganic materials in the form of nanotubes and nanowires. It is essential to systematically assess the acute toxicity of these newly synthesized materials since it cannot be predicted from the known toxicity of the same material in another form. Here, the cellular toxicity of TiO2-based nanofilaments was studied in relation to their morphology and surface chemistry. These structures produced by hydrothermal treatment were titanate nanotubes and nanowires with a Na(x)TiO(2+delta) composition. The cytotoxic effect was mainly evaluated by MTT assays combined with direct cell counting and cytopathological analyses of the lung tumor cells. Our work clearly demonstrated that the presence of Na(x)TiO(2+delta) nanofilaments had a strong dose-dependent effect on cell proliferation and cell death. Nanofilament internalization and alterations in cell morphology were observed. Acid treatment performed to substitute Na(+) with H(+) in the Na(x)TiO(2+delta) nanofilaments strongly enhanced the cytotoxic action. This effect was attributed to structural imperfections, which are left by the atom diffusion during the substitution. On the basis of our findings, we conclude that TiO2-based nanofilaments are cytotoxic and thus precautions should be taken during their manipulation.

Study on improving viscosity of polymer solution based on complex reaction

NASA Astrophysics Data System (ADS)

Sun, G.; Li, D.; Zhang, D.; Xu, T. H.

2018-05-01

The current status of polymer flooding Technology on high salinity oil reservoir is not ideal. A method for increasing the viscosity of polymer solutions is urgently needed. This paper systematically studied the effect of ions with different mass concentrations on the viscosity of polymer solutions. Based on the theory of complex reaction, a countermeasure of increasing viscosity of polymer solution under conditions of high salinity reservoir was proposed. The results show that Ca2+ and Mg2+ have greater influence on the solution viscosity than K+ and Na+. When the concentration of divalent ions increases from 0 mg/L to 80 mg/L, the viscosity of the polymer solution decreases from 210 mPa·s to 38.6 mPa·s. The viscosity of the polymer solution prepared from the sewage treated with the Na2C2O4 increased by 25.3%. Atomic force microscopy test results show that Na2C2O4 can effectively shield the divalent metal ions, so that the polymer molecules in the solution stretch more, thereby increasing the solution viscosity. Atomic force microscopy test results show that Na2C2O4 can effectively shield the divalent metal ions, so that the polymer molecules in the solution stretch more, thereby increasing the solution viscosity.

Protein and Metalloprotein Distribution in Different Varieties of Beans (Phaseolus vulgaris L.): Effects of Cooking

PubMed Central

Oliveira, Aline P.; Andrade, Geyssa Ferreira; Mateó, Bianca S. O.

2017-01-01

Beans (Phaseolus vulgaris L.) are among the main sources of protein and minerals. The cooking of the grains is imperative, due to reduction of the effect of some toxic and antinutritional substances, as well as increase of protein digestibility. In this study, the effects of cooking on albumins, globulins, prolamins, and glutelins concentration and determination of Fe associated with proteins for different beans varieties and on phaseolin concentration in common and black beans were evaluated. Different extractant solutions (water, NaCl, ethanol, and NaOH) were used for extracting albumins, globulins, prolamins, and glutelins, respectively. For the phaseolin separation NaOH, HCl, and NaCl were used. The total concentration of proteins was determined by Bradford method; Cu and Fe associated with phaseolin and other proteins were obtained by graphite furnace atomic absorption spectrometry and by flame atomic absorption spectrometry, respectively. Cooking promoted a negative effect on (1) the proteins concentrations (17 (glutelin) to 95 (albumin) %) of common beans and (2) phaseolin concentration (90%) for common and black beans. Fe associated with albumin, prolamin, and glutelin was not altered. In Fe and Cu associated with phaseolin there was an increase of 20 and 37% for the common and black varieties, respectively. PMID:28326316

Protein and Metalloprotein Distribution in Different Varieties of Beans (Phaseolus vulgaris L.): Effects of Cooking.

PubMed

Oliveira, Aline P; Andrade, Geyssa Ferreira; Mateó, Bianca S O; Naozuka, Juliana

2017-01-01

Beans ( Phaseolus vulgaris L.) are among the main sources of protein and minerals. The cooking of the grains is imperative, due to reduction of the effect of some toxic and antinutritional substances, as well as increase of protein digestibility. In this study, the effects of cooking on albumins, globulins, prolamins, and glutelins concentration and determination of Fe associated with proteins for different beans varieties and on phaseolin concentration in common and black beans were evaluated. Different extractant solutions (water, NaCl, ethanol, and NaOH) were used for extracting albumins, globulins, prolamins, and glutelins, respectively. For the phaseolin separation NaOH, HCl, and NaCl were used. The total concentration of proteins was determined by Bradford method; Cu and Fe associated with phaseolin and other proteins were obtained by graphite furnace atomic absorption spectrometry and by flame atomic absorption spectrometry, respectively. Cooking promoted a negative effect on (1) the proteins concentrations (17 (glutelin) to 95 (albumin) %) of common beans and (2) phaseolin concentration (90%) for common and black beans. Fe associated with albumin, prolamin, and glutelin was not altered. In Fe and Cu associated with phaseolin there was an increase of 20 and 37% for the common and black varieties, respectively.

Ejection of sodium from sodium sulfide by the sputtering of the surface of Io

NASA Technical Reports Server (NTRS)

Chrisey, D. B.; Johnson, R. E.; Boring, J. W.; Phipps, J. A.

1988-01-01

The mechanism by which Na is removed from the surface of Io prior to its injection into the plasma torus is investigated experimentally. Na2S films of thickness 3-8 microns were produced by spray coating an Ni substrate in a dry N2 atmosphere and subjected to sputtering by 34-keV Ar(+), Ne(+), Kr(+), or Xe(+) ions up to total doses of about 5 x 10 to the 18th ions/sq cm. The sputtering yields and mass spectra are found to be consistent with ejection of only small amounts of atomic Na and somewhat larger amounts of Na-containing molecules. It is concluded that the amount of Na ejected by magnetospheric-ion sputtering of Na2S would be insufficient to account for the amounts observed in the Io neutral cloud. A scenario involving sputtering of larger polysulfide molecules is considered.

Measurement of the cytosolic sodium ion concentration in rat brain synaptosomes by a fluorescence method.

PubMed

Kongsamut, S; Nachshen, D A

1988-05-24

A method for the measurement of the cytosolic Na+ concentration in intact synaptosomes is described. This method makes use of a pH sensitive dye (BCECF) that can be loaded into the cytosol and a relatively specific ionophore (monensin) that can exchange Na+ for H+ across the synaptosomal membrane. By setting conditions such that there is no electrochemical potential difference for H+ across the membrane (no membrane potential and pHi = pHo), addition of ionophore would induce a H+ flux only if there is a concentration difference for Na+. Thus, when there is no fluorescence change (no cytosolic pH change) extracellular [Na+] equals intrasynaptosomal [Na+]. The intrasynaptosomal [Na+] concentration was determined to be 7 +/- 3 mM (n = 5; mean +/- S.E.). The results obtained with this fluorescence method are compared with estimates obtained by atomic absorption spectrometry. Limitations and applications of the method are discussed.

Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters

NASA Astrophysics Data System (ADS)

Nakayama, Akira; Yamashita, Koichi

2001-01-01

Path integral Monte Carlo calculations have been performed to investigate the microscopic structure and thermodynamic properties of the AkṡHeN (Ak=Li, Na, K,N⩽300) clusters at T=0.5 K. Absorption spectra which correspond to the 2P←2S transitions of alkali atoms are also calculated within a pairwise additive model, which employs diatomic Ak-He potential energy curves. The size dependences of the cluster structure and absorption spectra that show the influence of the helium cluster environment are examined in detail. It is found that alkali atoms are trapped in a dimple on the helium cluster's surface and that, from the asymptotic behavior, the AkṡHe300 cluster, at least semiquantitatively, mimics the local structure of experimentally produced large helium clusters in the vicinity of alkali atoms. We have successfully reproduced the overall shapes of the spectra and explained their features from a static and structural point of view. The positions, relative intensities, and line widths of the absorption maxima are calculated to be in moderate agreement with experiments [F. Stienkemeier, J. Higgins, C. Callegari, S. I. Kanorsky, W. E. Ernst, and G. Scoles, Z. Phys. D 38, 253 (1996)].

3D assembly of upconverting NaYF4 nanocrystals by AFM nanoxerography: creation of anti-counterfeiting microtags

NASA Astrophysics Data System (ADS)

Sangeetha, Neralagatta M.; Moutet, Pierre; Lagarde, Delphine; Sallen, Gregory; Urbaszek, Bernhard; Marie, Xavier; Viau, Guillaume; Ressier, Laurence

2013-09-01

Formation of 3D close-packed assemblies of upconverting NaYF4 colloidal nanocrystals (NCs) on surfaces, by Atomic Force Microscopy (AFM) nanoxerography is presented. The surface potential of the charge patterns, the NC concentration, the polarizability of the NCs and the polarity of the dispersing solvent are identified as the key parameters controlling the assembly of NaYF4 NCs into micropatterns of the desired 3D architecture. This insight allowed us to fabricate micrometer sized Quick Response (QR) codes encoded in terms of upconversion luminescence intensity or color. Topographically hidden messages could also be readily incorporated within these microtags. This work demonstrates that AFM nanoxerography has enormous potential for generating high-security anti-counterfeiting microtags.Formation of 3D close-packed assemblies of upconverting NaYF4 colloidal nanocrystals (NCs) on surfaces, by Atomic Force Microscopy (AFM) nanoxerography is presented. The surface potential of the charge patterns, the NC concentration, the polarizability of the NCs and the polarity of the dispersing solvent are identified as the key parameters controlling the assembly of NaYF4 NCs into micropatterns of the desired 3D architecture. This insight allowed us to fabricate micrometer sized Quick Response (QR) codes encoded in terms of upconversion luminescence intensity or color. Topographically hidden messages could also be readily incorporated within these microtags. This work demonstrates that AFM nanoxerography has enormous potential for generating high-security anti-counterfeiting microtags. Electronic supplementary information (ESI) available: Detailed experimental procedures for the synthesis of upconverting NaYF4 nanocrystals and their transmission electron microscopy images. KFM and AFM images corresponding to the assembly of positively charged β-NaYF4:Er3+,Yb3+ nanocrystals from water suspensions by AFM nanoxerography. Photoluminescence spectra of β-NaYF4:Er3+,Yb3+ nanocrystals in a hexane suspension and assembled on charge patterns. See DOI: 10.1039/c3nr02734a

The structure and binding mode of citrate in the stabilization of gold nanoparticles

NASA Astrophysics Data System (ADS)

Al-Johani, Hind; Abou-Hamad, Edy; Jedidi, Abdesslem; Widdifield, Cory M.; Viger-Gravel, Jasmine; Sangaru, Shiv Shankar; Gajan, David; Anjum, Dalaver H.; Ould-Chikh, Samy; Hedhili, Mohamed Nejib; Gurinov, Andrei; Kelly, Michael J.; El Eter, Mohamad; Cavallo, Luigi; Emsley, Lyndon; Basset, Jean-Marie

2017-09-01

Elucidating the binding mode of carboxylate-containing ligands to gold nanoparticles (AuNPs) is crucial to understand their stabilizing role. A detailed picture of the three-dimensional structure and coordination modes of citrate, acetate, succinate and glutarate to AuNPs is obtained by 13C and 23Na solid-state NMR in combination with computational modelling and electron microscopy. The binding between the carboxylates and the AuNP surface is found to occur in three different modes. These three modes are simultaneously present at low citrate to gold ratios, while a monocarboxylate monodentate (1κO1) mode is favoured at high citrate:gold ratios. The surface AuNP atoms are found to be predominantly in the zero oxidation state after citrate coordination, although trace amounts of Auδ+ are observed. 23Na NMR experiments show that Na+ ions are present near the gold surface, indicating that carboxylate binding occurs as a 2e- L-type interaction for each oxygen atom involved. This approach has broad potential to probe the binding of a variety of ligands to metal nanoparticles.

A new perspective on metals and other contaminants in fluoridation chemicals*

PubMed Central

Mullenix, Phyllis J

2014-01-01

Background: Fluoride additives contain metal contaminants that must be diluted to meet drinking water regulations. However, each raw additive batch supplied to water facilities does not come labeled with concentrations per contaminant. This omission distorts exposure profiles and the risks associated with accidents and routine use. Objectives: This study provides an independent determination of the metal content of raw fluoride products. Methods: Metal concentrations were analyzed in three hydrofluorosilicic acid (HFS) and four sodium fluoride (NaF) samples using inductively coupled plasma-atomic emission spectrometry. Arsenic levels were confirmed using graphite furnace atomic absorption analysis. Results: Results show that metal content varies with batch, and all HFS samples contained arsenic (4.9–56.0 ppm) or arsenic in addition to lead (10.3 ppm). Two NaF samples contained barium (13.3–18.0 ppm) instead. All HFS (212–415 ppm) and NaF (3312–3630 ppm) additives contained a surprising amount of aluminum. Conclusions: Such contaminant content creates a regulatory blind spot that jeopardizes any safe use of fluoride additives. PMID:24999851

Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites: NaMO3-x Qx (M=Nb, Ta; Q=S, Se, Te).

PubMed

Park, Heesoo; Alharbi, Fahhad H; Sanvito, Stefano; Tabet, Nouar; El-Mellouhi, Fedwa

2018-03-19

In the quest for nontoxic and stable perovskites for solar cells, we have conducted a systematic study of the effect of chalcogen content in oxychalcogenide perovskite by using DFT and quasi-particle perturbation theory. We explored the changes in the electronic structure due to the substitution of O atoms in NaNbO 3 and NaTaO 3 perovskite structures with various chalcogens (S, Se, Te) at different concentrations. Interestingly, the introduction of the chalcogen atoms resulted in a drastic reduction in the electronic band gap, which made some of the compounds fall within the visible range of the solar spectrum. In addition, our analysis of the electronic structure shows that the optical transition becomes direct as a result of the strong hybridization between the orbitals of the transition metal and those of the chalcogen ion, in contrast to the indirect band feature of NaNbO 3 and NaTaO 3 . We identified candidates with a high theoretical solar conversion efficiency that approached the Shockley-Queisser limit, which makes them suitable for thin-film solar cell applications. The present work serves as a guideline for experimental efforts by identifying the chalcogen content that should be targeted during the synthetic route of thermodynamically stable and strongly photoactive absorbers for oxychalcogenide perovskites in thin-film solar cells. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Silver-Loaded Aluminosilicate Aerogels As Iodine Sorbents.

PubMed

Riley, Brian J; Kroll, Jared O; Peterson, Jacob A; Matyáš, Josef; Olszta, Matthew J; Li, Xiaohong; Vienna, John D

2017-09-27

In this paper, aluminosilicate aerogels were used as scaffolds for silver nanoparticles to capture I 2 (g). The starting materials for these scaffolds included Na-Al-Si-O and Al-Si-O aerogels, both synthesized from metal alkoxides. The Ag 0 particles were added by soaking the aerogels in aqueous AgNO 3 solutions followed by drying and Ag + reduction under H 2 /Ar to form Ag 0 crystallites within the aerogel matrix. In some cases, aerogels were thiolated with 3-(mercaptopropyl)trimethoxysilane as an alternative method for binding Ag + . During the Ag + -impregnation steps, for the Na-Al-Si-O aerogels, Na was replaced with Ag, and for the Al-Si-O aerogels, Si was replaced with Ag. The Ag-loading of thiolated versus nonthiolated Na-Al-Si-O aerogels was comparable at ∼35 atomic %, whereas the Ag-loading in unthiolated Al-Si-O aerogels was significantly lower at ∼7 atomic % after identical treatment. Iodine loadings in both thiolated and unthiolated Ag 0 -functionalized Na-Al-Si-O aerogels were >0.5 m I m s -1 (denoting the mass of iodine captured per starting mass of the sorbent) showing almost complete utilization of the Ag through chemisorption to form AgI. Iodine loading in the thiolated and Ag 0 -functionalized Al-Si-O aerogel was 0.31 m I m s -1 . The control of Ag uptake over solution residence time and [Ag] demonstrates the ability to customize the Ag-loading in the base sorbent to regulate the loading capacity of iodine.

The detailed chemistry and thermodynamics of sodium in oxygen-rich flames

NASA Technical Reports Server (NTRS)

Hynes, A. J.; Steinberg, M.; Schofield, K.

1982-01-01

Measurement of sodium and OH concentrations in ten oxygen-rich H2/O2/N2 flames by respective saturated and low-power laser induced fluorescence techniques have permitted a detailed examination of the pronounced flame chemistry of sodium in such oxygen rich media. Previous interpretations have been shown to be largely incomplete or in error. The flame downstream profiles indicate that the amount of free sodium tracks the decay of H-atom and as the flame radicals decay sodium becomes increasingly bound in a molecular form. A detailed kinetic model indicates that the sodium is distributed between NaOH and NaO2 species. Concentrations of NaO are very small and NaH negligible. The actual distribution is controlled by the state of equilibrium of the flames' basic free radicals. Na, NaO2 and NaOH are all coupled to one another by fast reactions which can rapidly interconvert one to another as flame conditions vary. Above about 2000K, NaOH becomes dominant whereas NaO2 plays an increasingly important contribution at lower temperatures.

Tune-out wavelengths and landscape-modulated polarizabilities of alkali-metal Rydberg atoms in infrared optical lattices

NASA Astrophysics Data System (ADS)

Topcu, Turker; Derevianko, Andrei

2013-11-01

Intensity-modulated optical lattice potentials can change sign for an alkali-metal Rydberg atom, and the atoms are not always attracted to intensity minima in optical lattices with wavelengths near the CO2 laser band. Here we demonstrate that such IR lattices can be tuned so that the trapping potential experienced by the Rydberg atom can be made to vanish for atoms in “targeted” Rydberg states. Such state-selective trapping of Rydberg atoms can be useful in controlled cold Rydberg collisions, cooling Rydberg states, and species-selective trapping and transport of Rydberg atoms in optical lattices. We tabulate wavelengths at which the trapping potential vanishes for the ns, np, and nd Rydberg states of Na and Rb atoms and discuss advantages of using such optical lattices for state-selective trapping of Rydberg atoms. We also develop exact analytical expressions for the lattice-induced polarizability for the mz=0 Rydberg states and derive an accurate formula predicting tune-out wavelengths at which the optical trapping potential becomes invisible to Rydberg atoms in targeted l=0 states.

Mass attenuation coefficients and effective atomic numbers of biological compounds for gamma ray interactions

NASA Astrophysics Data System (ADS)

Gaikwad, Dhammajyot Kundlik; Pawar, Pravina P.; Selvam, T. Palani

2017-09-01

The mass attenuation coefficients (μ/ρ) for some enzymes, proteins, amino acids and fatty acids were measured at 122, 356, 511, 662, 1170, 1275 and 1330 keV photon energies, by performing transmission experiments using 57Co, 133Ba, 137Cs, 60Co and 22Na sources collimated to produce 0.52 cm diameter beams. A NaI (Tl) scintillation detector with energy resolution 8.2% at 663 keV was used for detection. The experimental values of (μ/ρ) were then used to determine the atomic cross section (σa), electronic cross section (σe), effective atomic number (Zeff) and electron density (Neff). It was observed that (μ/ρ), σa and σe decrease initially and then tends to be almost constant at higher energies. Values of Zeff and Neff were observed roughly constant with energy. The deviations in experimental results of radiological parameters were believed to be affected by physical and chemical environments. Experimental results of radiological parameters were observed in good agreement with WinXCom values.

First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke-Johnson exchange-correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader's quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.

Inorganic-Organic Coating via Molecular Layer Deposition Enables Long Life Sodium Metal Anode.

PubMed

Zhao, Yang; Goncharova, Lyudmila V; Zhang, Qian; Kaghazchi, Payam; Sun, Qian; Lushington, Andrew; Wang, Biqiong; Li, Ruying; Sun, Xueliang

2017-09-13

Metallic Na anode is considered as a promising alternative candidate for Na ion batteries (NIBs) and Na metal batteries (NMBs) due to its high specific capacity, and low potential. However, the unstable solid electrolyte interphase layer caused by serious corrosion and reaction in electrolyte will lead to big challenges, including dendrite growth, low Coulombic efficiency and even safety issues. In this paper, we first demonstrate the inorganic-organic coating via advanced molecular layer deposition (alucone) as a protective layer for metallic Na anode. By protecting Na anode with controllable alucone layer, the dendrites and mossy Na formation have been effectively suppressed and the lifetime has been significantly improved. Moreover, the molecular layer deposition alucone coating shows better performances than the atomic layer deposition Al 2 O 3 coating. The novel design of molecular layer deposition protected Na metal anode may bring in new opportunities to the realization of the next-generation high energy-density NIBs and NMBs.

Alkali metal and ammonium fluoro(trifluoroacetato)metallates M'[ M''3(μ3-F)(CF3COO)6(CF3COOH)3], where M' = Li, Na, K, NH4, Rb, or Cs and M'' = Ni or Co. Synthesis and crystal structures

NASA Astrophysics Data System (ADS)

Tereshchenko, D. S.; Morozov, I. V.; Boltalin, A. I.; Karpova, E. V.; Glazunova, T. Yu.; Troyanov, S. I.

2013-01-01

A series of fluoro(trifluoroacetato)metallates were synthesized by crystallization from solutions in trifluoroacetic acid containing nickel(II) or cobalt(II) nitrate hydrates and alkali metal or ammonium fluorides: Li[Ni3(μ3-F)(CF3COO)6(CF3COOH)3](CF3COOH)3 ( I), M'[Ni3(μ3-F)(CF3COO)6(CF3COOH)3] ( M' = Na ( II), NH4 ( IV), Rb ( V), and Cs ( VI)), NH4[Co3(μ3-F) (CF3COO)6(CF3COOH)3] ( III), and Cs[Ni3(μ3-F)(CF3COO)6(CF3COOH)3](CF3COOH)0.5 ( VII). The crystal structures of these compounds were determined by single-crystal X-ray diffraction. All structures contain triangular trinuclear complex anions [ M 3″(μ3-F)(CF3COO)6(CF3COOH)3]- ( M″ = Ni, Co) structurally similar to trinuclear 3d metal oxo carboxylate complexes. The three-coordinated F atom is located at the center of the triangle formed by Ni(II) or Co(II) atoms. The metal atoms are linked in pairs by six bridging trifluoroacetate groups located above and below the plane of the [ M″3 F] triangle. The oxygen atoms of the axial CF3COOH molecules complete the coordination environment of M″ atoms to an octahedron.

Synthesis, structure, and properties of nickel complexes with nitrilotris(methylenephosphonic acid) [Ni(H{sub 2}O)3N(CH2PO{sub 3}H){sub 3}] and Na{sub 4}[Ni(H{sub 2}O)N(CH{sub 2}PO{sub 3}){sub 3}] ∙ 11H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Somov, N. V., E-mail: somov@phys.unn.ru; Chausov, F. F., E-mail: chaus@yandex.ru; Zakirova, R. M.

2016-03-15

Nitrilotris(methylenephosphonato)triaquanickel and tetrasodium nitrilotris(methylenephosphonato) aquanickelate undecahydrate were synthesized and characterized. The crystal of [Ni(H{sub 2}O){sub 3}N(CH{sub 2}PO{sub 3}H){sub 3}] is composed of linear coordination polymers and belongs to sp. gr. P2{sub 1}/c, Z = 4, a = 9.17120(10) Å, b = 16.05700(10) Å, c = 9.70890(10) Å, β = 115.830(2)°. The Ni atom is in an octahedral coordination formed by two oxygen atoms of one phosphonate ligand, one oxygen atom of another ligand molecule, and three water molecules in a meridional configuration. The crystal of Na{sub 4}[Ni(H{sub 2}O)N(CH{sub 2}PO{sub 3}){sub 3}] ∙ 11H{sub 2}O has an island dimeric chelate structuremore » and belongs to sp. gr. C2/c, Z = 8, a = 18.7152(2) Å, b = 12.05510(10) Å, c = 21.1266(2) Å, β = 104.4960(10)°. The Ni atom has a slightly distorted octahedral coordination involving one nitrogen atom and closes three five-membered N–C–P–O–Ni rings sharing the Ni–N bond.« less

Velocity-changing collisional effects in nonlinear atomic spectroscopy and photon echo decay in gases

NASA Technical Reports Server (NTRS)

Herman, R. M.

1983-01-01

A general theory of atomic dipole coherence under the influence of collisional phase changes, inelastic effects and optically active atom velocity changes, including those due to anisotropic interactions is presented. Velocity change effects are obtained in closed form. Line shapes appear as convolutions of standard pressure broadening contours with velocity-change contours. Width and shift parameters for the He-broadened Na D lines at 2 m bar pressure, 380 K are calculated, as are He-induced photon echo decay rates for these lines. Overall agreement with xperiment is reasonably good.

Set-up of a high-resolution 300 mK atomic force microscope in an ultra-high vacuum compatible (3)He/10 T cryostat.

PubMed

von Allwörden, H; Ruschmeier, K; Köhler, A; Eelbo, T; Schwarz, A; Wiesendanger, R

2016-07-01

The design of an atomic force microscope with an all-fiber interferometric detection scheme capable of atomic resolution at about 500 mK is presented. The microscope body is connected to a small pumped (3)He reservoir with a base temperature of about 300 mK. The bakeable insert with the cooling stage can be moved from its measurement position inside the bore of a superconducting 10 T magnet into an ultra-high vacuum chamber, where the tip and sample can be exchanged in situ. Moreover, single atoms or molecules can be evaporated onto a cold substrate located inside the microscope. Two side chambers are equipped with standard surface preparation and surface analysis tools. The performance of the microscope at low temperatures is demonstrated by resolving single Co atoms on Mn/W(110) and by showing atomic resolution on NaCl(001).

Single and pair-wise manipulation of atoms in a 3D optical lattice

NASA Astrophysics Data System (ADS)

Corcovilos, Theodore; Wang, Yang; Weiss, David

2013-05-01

We describe the hardware used in a quantum computing experiment using individual Cs atoms in a 5 μm -spaced 3D optical lattice as qubits. Far-off-resonance addressing beams can be steered to any site in the array using MEMS mirrors within 10 μs , allowing the translation of individual atoms between lattice sites, for example to remove vacancies in the atom array, and the manipulation of single atoms for single qubit gates in < 100 μs . Two-qubit gates on adjacent atoms can be performed via the Rydberg blockade mechanism using a second MEMS system and high-NA imaging objective. The lasers for the Rydberg excitation are built using a new extended cavity diode laser design utilizing an interference filter as the frequency selecting element following Baillard, et al. (Opt. Comm. 266: 609 (2009)), but using commercially available components. We gratefully acknowledge funding from ARO and DARPA.

Spontaneous nano-gap formation in Ag film using NaCl sacrificial layer for Raman enhancement

NASA Astrophysics Data System (ADS)

Min, Kyungchan; Jeon, Wook Jin; Kim, Youngho; Choi, Jae-Young; Yu, Hak Ki

2018-03-01

We report the method of fabrication of nano-gaps (known as hot spots) in Ag thin film using a sodium chloride (NaCl) sacrificial layer for Raman enhancement. The Ag thin film (20-50 nm) on the NaCl sacrificial layer undergoes an interfacial reaction due to the AgCl formed at the interface during water molecule intercalation. The intercalated water molecules can dissolve the NaCl molecules at interfaces and form the ionic state of Na+ and Cl-, promoting the AgCl formation. The Ag atoms can migrate by the driving force of this interfacial reaction, resulting in the formation of nano-size gaps in the film. The surface-enhanced Raman scattering activity of Ag films with nano-size gaps has been investigated using Raman reporter molecules, Rhodamine 6G (R6G).

Chelation in root canal therapy reconsidered.

PubMed

Zehnder, Matthias; Schmidlin, Patrick; Sener, Beatrice; Waltimo, Tuomas

2005-11-01

The aim of this study was to assess interactions of EDTA and citric acid (CA) with sodium hypochlorite (NaOCl), the indispensable endodontic irrigant. Other chelators were simultaneously evaluated as possible alternatives: sodium triphosphate (STP), amino tris methylenephosphonic acid (ATMA), and 1- hydroxyethylidene-1, 1-bisphosphonate (HEBP). Available chlorine was titrated in chelator-NaOCl solutions. All chelators other than HEBP and STP caused an almost complete, immediate loss of available chlorine in solution. Atomic absorbtion spectrometry and SEM evaluation of root canal walls of instrumented teeth indicated that NaOCl had no negative effect on calcium-complexing ability of chelators. STP was too weak a complexing agent to warrant further studies. Finally, CA-, EDTA-, and HEBP-NaOCl mixtures were evaluated for their antimicrobial capacity. Again, EDTA and CA negatively interfered with NaOCl, while HEBP did not.

Mechanisms of Texture Development in Lead-Free Piezoelectric Ceramics with Perovskite Structure Made by the Templated Grain Growth Process

PubMed Central

Kimura, Toshio; Yi, Yuan; Sakurai, Fumito

2010-01-01

The mechanisms of texture development were examined for BaTiO3 and a (K,Na,Li)(Nb,Ta)O3 solid solution made by the templated grain growth method, and compared with the mechanism in Bi0.5(Na,K)0.5TiO3. The dominant mechanism was different in each material; grain boundary migration in BaTiO3, solid state spreading in Bi0.5(Na,K)0.5TiO3, and abnormal grain growth in the (K,Na,Li)(Nb,Ta)O3 solid solution. The factor determining the dominant mechanism is the degree of smoothness of surface structure at an atomic level. PMID:28883364

Correlation between Na/K ratio and electron densities in blood samples of breast cancer patients.

PubMed

Topdağı, Ömer; Toker, Ozan; Bakırdere, Sezgin; Bursalıoğlu, Ertuğrul Osman; Öz, Ersoy; Eyecioğlu, Önder; Demir, Mustafa; İçelli, Orhan

2018-05-31

The main purpose of this study was to investigate the relationship between the electron densities and Na/K ratio which has important role in breast cancer disease. Determinations of sodium and potassium concentrations in blood samples performed with inductive coupled plasma-atomic emission spectrometry. Electron density values of blood samples were determined via ZXCOM. Statistical analyses were performed for electron densities and Na/K ratio including Kolmogorov-Smirnov normality tests, Spearman's rank correlation test and Mann-Whitney U test. It was found that the electron densities significantly differ between control and breast cancer groups. In addition, statistically significant positive correlation was found between the electron density and Na/K ratios in breast cancer group.

Application of sodium carbonate prevents sulphur poisoning of catalysts in automated total mercury analysis

NASA Astrophysics Data System (ADS)

McLagan, David S.; Huang, Haiyong; Lei, Ying D.; Wania, Frank; Mitchell, Carl P. J.

2017-07-01

Analysis of high sulphur-containing samples for total mercury content using automated thermal decomposition, amalgamation, and atomic absorption spectroscopy instruments (USEPA Method 7473) leads to rapid and costly SO2 poisoning of catalysts. In an effort to overcome this issue, we tested whether the addition of powdered sodium carbonate (Na2CO3) to the catalyst and/or directly on top of sample material increases throughput of sulphur-impregnated (8-15 wt%) activated carbon samples per catalyst tube. Adding 5 g of Na2CO3 to the catalyst alone only marginally increases the functional lifetime of the catalyst (31 ± 4 g of activated carbon analyzed per catalyst tube) in relation to unaltered catalyst of the AMA254 total mercury analyzer (17 ± 4 g of activated carbon). Adding ≈ 0.2 g of Na2CO3 to samples substantially increases (81 ± 17 g of activated carbon) catalyst life over the unaltered catalyst. The greatest improvement is achieved by adding Na2CO3 to both catalyst and samples (200 ± 70 g of activated carbon), which significantly increases catalyst performance over all other treatments and enables an order of magnitude greater sample throughput than the unaltered samples and catalyst. It is likely that Na2CO3 efficiently sequesters SO2, even at high furnace temperatures to produce Na2SO4 and CO2, largely negating the poisonous impact of SO2 on the catalyst material. Increased corrosion of nickel sampling boats resulting from this methodological variation is easily resolved by substituting quartz boats. Overall, this variation enables an efficient and significantly more affordable means of employing automated atomic absorption spectrometry instruments for total mercury analysis of high-sulphur matrices.

Penetration of alkali atoms throughout a graphene membrane: theoretical modeling

NASA Astrophysics Data System (ADS)

Boukhvalov, D. W.; Virojanadara, C.

2012-02-01

Theoretical studies of penetration of various alkali atoms (Li, Na, Rb, Cs) throughout a graphene membrane grown on a silicon carbide substrate are reported and compared with recent experimental results. Results of first principles modeling demonstrate a rather low (about 0.8 eV) energy barrier for the formation of temporary defects in the carbon layer required for the penetration of Li at a high concentration of adatoms, a higher (about 2 eV) barrier for Na, and barriers above 4 eV for Rb and Cs. Experiments prove migration of lithium adatoms from the graphene surface to the buffer layer and SiC substrate at room temperature, sodium at 100 °C and impenetrability of the graphene membrane for Rb and Cs. Differences between epitaxial and free-standing graphene for the penetration of alkali ions are also discussed.

Penetration of alkali atoms throughout a graphene membrane: theoretical modeling.

PubMed

Boukhvalov, D W; Virojanadara, C

2012-03-07

Theoretical studies of penetration of various alkali atoms (Li, Na, Rb, Cs) throughout a graphene membrane grown on a silicon carbide substrate are reported and compared with recent experimental results. Results of first principles modeling demonstrate a rather low (about 0.8 eV) energy barrier for the formation of temporary defects in the carbon layer required for the penetration of Li at a high concentration of adatoms, a higher (about 2 eV) barrier for Na, and barriers above 4 eV for Rb and Cs. Experiments prove migration of lithium adatoms from the graphene surface to the buffer layer and SiC substrate at room temperature, sodium at 100 °C and impenetrability of the graphene membrane for Rb and Cs. Differences between epitaxial and free-standing graphene for the penetration of alkali ions are also discussed.

Strategic Applications of Ultra-Cold Atoms

DTIC Science & Technology

2008-03-07

journals or in conference proceedings (N/A for none) 68.00Number of Papers published in peer-reviewed journals: Wolfgang Ketterle: New Frontiers with...Helmerson, V.S. Bagnato (American Institute of Physics, 2005) pp. 25-29. Wolfgang Ketterle: The Bose-Einstein Condensate- a Superfluid Gas of Coherent Atoms...Vuletic 0.10 No Wolfgang Ketterle 0.10 Yes David Pritchard 0.10 Yes Mara Prentiss 0.10 No 0.80FTE Equivalent: 8Total Number: Names of Under

Surface Structure of Liquid Li and Na: An ab initio Molecular Dynamics Study

NASA Astrophysics Data System (ADS)

González, D. J.; González, L. E.; Stott, M. J.

2004-02-01

Molecular dynamics simulations of the liquid-vapor interfaces of liquid metals have been performed using first principles methods. Results are presented for liquid lithium and sodium near their respective triple points, for samples of 2000 particles in a slab geometry. The atomic density profiles show a pronounced stratification extending several atomic diameters into the bulk, which is similar to that already experimentally observed in liquid K, Ga, In, and Hg.

Effect of NaNO3 concentration on anodic electrochemical behavior on the Sb surface in NaOH solution

NASA Astrophysics Data System (ADS)

He, Yun-long; Xu, Rui-dong; He, Shi-wei; Chen, Han-sen; Li, Kuo; Zhu, Yun; Shen, Qing-feng

2018-03-01

The effect of NaNO3 concentration on the anodic electrochemical behavior of antimony in 4 M NaOH solution was investigated using cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) analyses. The mechanism of NO 3 - concentration effect on the anodic electrochemical behavior of antimony was proposed, and its availability was confirmed by experimental results. The effect of NaNO3 on the anodic behavior of antimony in NaOH solution can be interpreted as a stepwise formation of different antimony compounds with different NaNO3 concentrations. Metallic antimony is apt to be oxidized into Sb2O3 within the NaNO3 concentration range of 0-0.48 M. NaSbO3 can be found on the antimony surface when the NaNO3 concentration increases gradually. Insoluable NaSbO3 inhibits the anodic oxidation of antimony due to its shielding effect on the mass transport of the reactants and products. Surface morphology and composition were analyzed by X-ray photoelectron spectroscopy (XPS), scanning electronic microscopy (SEM), and electron dispersion spectroscopy (EDS) analyses. Results indicate that the anodic oxidation layer is composed of Sb2O3, NaSbO3, and Sb. The atomic proportion of antimony in the form of NaSbO3 increases with increasing NaNO3 concentration due to the powerful oxidizing property of NaNO3.

Study of diffusion and local structure of sodium-silicate liquid: the molecular dynamic simulation

NASA Astrophysics Data System (ADS)

Hung, Pham Khac; Noritake, Fumiya; San, Luyen Thi; Van, To Ba; Vinh, Le The

2017-10-01

A systematic analysis on sodium-silicate melt with various silica contents was carried out. The simulation revealed two diffusion mechanisms occurred in the melt: the bond-breaking and hopping between sites. The local structure was analyzed through T-simplexes. It was revealed that T-clusters have a non-spherical shape and represent the diffusion channel, in which Na atoms are dominant, but no any O atoms are located. The SiO2-poor melt acquires a long channel. In contrast, the SiO2-rich melt consists of unconnected short channels. The simulation also revealed the immobile and mobile regions which differ in local structure and constituent composition. We propose a new CL-function to characterizing the spatial distribution of different atom component. The spatial distribution of mobile and immobile atoms is found quite different. In particular, the immobile atoms are concentrated in high-density regions possessing very large density of immobile atoms. The spatial distribution of mobile atoms in contrast is more homogeneous.

Evidence for unnatural-parity contributions to electron-impact ionization of laser-aligned atoms

DOE PAGES

Armstrong, Gregory S. J.; Colgan, James Patrick; Pindzola, M. S.; ...

2015-09-11

Recent measurements have examined the electron-impact ionization of excited-state laser-aligned Mg atoms. In this paper we show that the ionization cross section arising from the geometry where the aligned atom is perpendicular to the scattering plane directly probes the unnatural parity contributions to the ionization amplitude. The contributions from natural parity partial waves cancel exactly in this geometry. Our calculations resolve the discrepancy between the nonzero measured cross sections in this plane and the zero cross section predicted by distorted-wave approaches. Finally, we demonstrate that this is a general feature of ionization from p-state targets by additional studies of ionizationmore » from excited Ca and Na atoms.« less

Vibrational Studies of Adsorbate-Induced Reconstruction on Molybdenum Surfaces.

NASA Astrophysics Data System (ADS)

Lopinski, Gregory Peter

Adsorbate-induced rearrangement of the substrate structure strongly modifies the adsorbate-substrate and adsorbate-adsorbate interactions, leading to the complex behavior observed in many chemisorption systems. In this thesis the H/Mo(211), O/Mo(211) and Na/Mo(100) systems have been studied using high resolution electron energy loss spectroscopy (HREELS) to observe vibrations of the adsorbed atoms. The vibrational data is correlated with observations of the long-range order probed by LEED as well as the work function changes induced by adsorption. Adsorbate -induced substrate reconstruction plays an important role in all three of these systems. Studies of the coadsorption systems O+H/Mo(211) and Na+O/Mo(100) indicate how these effects can influence interactions between adsorbates. For H/Mo(211), above 1ML a (1 x 1) to (1 x 2) transition is observed and attributed to modification of the substrate periodicity. Below 1ML, H atoms are bridge bonded and induce local distortions of the substrate. The transition to the (1 x 2) phase involves the ordering of these displacements and occupation of three-fold sites partially populated by conversion of the bridge bonded species. This conversion accounts for the sawtooth-like coverage dependence of the work function. The structural model proposed for this system is also supported by the desorption parameters and partial molar entropy extracted from adsorption isobars. Oxygen adsorption on Mo(211) involves the occupation of multiple binding sites, with both the long-range order and the local geometry of the adsorbate phases strongly temperature dependent. Coadsorption of low coverages of oxygen and hydrogen leads to segregation of the two adsorbates which can be understood in terms of a substrate-mediated repulsive interaction between O and H. For Na/Mo(100), the frequency of the Na-Mo symmetric stretch mode does not shift with coverage although the mode intensity is strongly coverage dependent. The absence of a frequency shift as well as the form of the observed coverage dependence differ from the predictions of the traditional charge transfer model of alkali adsorption. The relevance of the vibrational results to the Na-induced structural changes observed on this surface are also discussed. Na adsorption has been found to dramatically alter the interaction of oxygen with this surface, due to the presence of a strong attractive interaction between Na and O that forces O atoms to occupy a different binding site than on a clean surface.

Laser-induced Fluorescence Spectroscopy for applications in chemical sensing and optical refrigeration

NASA Astrophysics Data System (ADS)

Kumi Barimah, Eric

Laser-induced breakdown spectroscopy (LIBS) is an innovative technique that has been used as a method for fast elemental analysis in real time. Conventional ultraviolet-visible (UV-VIS) LIBS has been applied to detect the elemental composition of different materials, including explosives, pharmaceutical drugs, and biological samples. The extension of conventional LIBS to the infrared region (˜1-12 mum) promises to provide additional information on molecular emission signatures due to rotational-vibrational transitions. In this research, a pulsed Nd: YAG laser operating at 1064 nm was focused onto several sodium compounds (NaCl, NaClO3, Na2CO3 and NaClO4) and potassium compounds (KCl, KClO3, K2CO3 and KClO4) to produce an intense plasma at the target surface. Several distinct infrared (IR) atomic emission signatures were observed from all sodium and potassium containing compounds. The atomic emission lines observed from the investigated samples matched assigned transitions of neutral sodium and potassium atoms published in the National Institute of Standards and Technology (NIST) atomic database. In addition to the intense atomic lines, the rst evidence of molecular LIBS emission structures were observed at ˜10.0 m in KClO3 and NaClO3 for the chlorate anion (ClO3 --1), at ˜6.7 to 8.0 mum in KNO3 and NaNO 3 for the nitrate anion (NO3--1 ), ˜8.0 to 10.0 mum in KClO4 and NaClO4 for perchlorate anion (ClO4--1 ), and ˜6.88 mum and 11.53 mum in Na2CO3 for the carbonate anion (CO3--1 ). The observed molecular emission showed strong correlation with the conventional Fourier Transform Infrared Spectrometry (FTIR) absorption spectra of the investigated samples. IR LIBS was also applied to determine the limit of detection (LOD) for the perchlorate anion in KClO4 using the 8.0 -11.0 mum IR-LIBS emission band. The calibration curve of ClO4 in KClO4 was constructed using peak and integrated emission intensities for known concentrations of mixed KClO4/NH4NO3 samples. The limit of detection for ClO4, was determined to be 14.7 +/- 0.5 wt%/wt for the given experimental conditions. In the second part of this research, the temperature-dependent absorption and emission properties of Tm doped KPb2Cl5 (KPC) and KPb2Br5 (KPB) were evaluated for applications in laser cooling. A Tm doped Y3Al5O12 (YAG) crystal was also included for comparative studies. Under laser pumping, all crystals exhibited broad IR fluorescence at room temperature with a mean fluorescence wavelength of ˜1.82 mum and bandwidth of 0.14 mum (FWHM) for Tm:KPC/KPB and ˜1.79 mum for Tm:YAG. Initial experiments on laser-induced heating/cooling were performed using a combined IR imaging and fluorescence thermometry setup. Employing a continuous-wave laser operating at 1.907 mum, Tm: KPC and Tm: KPB crystals revealed a very small heat load resulting in temperature increase of ˜ 0.3 ( +/- 0.1)°C. The heat loading in Tm:YAG was signicantly larger and resulted in a temperature increase of ˜0.9 (+/-0.1)°C. The results derived from IR imaging were also conrmed by the fluorescence thermometry experiments, which showed only minimal changes in the FIR intensity ratio of the green Er3+ fluorescence lines from Er:KPC.

Double-frequency microwave ionization of Na

NASA Astrophysics Data System (ADS)

Ruff, G. A.; Dietrick, K. M.; Gallagher, T. F.

1990-11-01

We report the ionization of Na atoms by the simultaneous application of microwave fields of two different frequencies. We conclude that the salient features of double-frequency ionization can be readily understood. Both the hydrogenlike ||m||=2 states and the nonhydrogenic ||m||=0 and 1 states ionize when the sum of the field amplitudes, the peak field, reaches the field required for ionization by a single microwave frequency, E=1/9n4 and E=1/3n5, respectively.

Reversible uptake of water on NaCl nanoparticles at relative humidity below deliquescence point observed by noncontact environmental atomic force microscopy

NASA Astrophysics Data System (ADS)

Bruzewicz, Derek A.; Checco, Antonio; Ocko, Benjamin M.; Lewis, Ernie R.; McGraw, Robert L.; Schwartz, Stephen E.

2011-01-01

The behavior of NaCl nanoparticles as a function of relative humidity (RH) has been characterized using non-contact environmental atomic force microscopy (e-AFM) to measure the heights of particles deposited on a prepared hydrophobic surface. Cubic NaCl nanoparticles with sides of 35 and 80 nm were found to take up water reversibly with increasing RH well below the bulk deliquescence relative humidity (DRH) of 75% at 23° C, and to form a liquid-like surface layer of thickness 2 to 5 nm, with measurable uptake ( >2 nm increase in particle height) beginning at 70% RH. The maximum thickness of the layer increased with increasing RH and increasing particle size over the range studied. The liquid-like behavior of the layer was indicated by a reversible rounding at the upper surface of the particles, fit to a parabolic cross-section, where the ratio of particle height to maximum radius of curvature increases from zero (flat top) at 68% RH to 0.7 ± 0.3 at 74% RH. These observations, which are consistent with a reorganization of mass on the solid NaCl nanocrystal at RH below the DRH, suggest that the deliquescence of NaCl nanoparticles is more complex than an abrupt first-order phase transition. The height measurements are consistent with a phenomenological model that assumes favorable contributions to the free energy of formation of a liquid layer on solid NaCl due both to van der Waals interactions, which depend partly upon the Hamaker constant, A_{{film}}, of the interaction between the thin liquid film and the solid NaCl, and to a longer-range electrostatic interaction over a characteristic length of persistence, ξ; the best fit to the data corresponded to A_{{film}} = 1 kT and ξ = 2.33 nm.

Noise-immune cavity-enhanced analytical atomic spectrometry - NICE-AAS - A technique for detection of elements down to zeptogram amounts

NASA Astrophysics Data System (ADS)

Axner, Ove; Ehlers, Patrick; Hausmaninger, Thomas; Silander, Isak; Ma, Weiguang

2014-10-01

Noise-immune cavity-enhanced optical heterodyne molecular spectroscopy (NICE-OHMS) is a powerful technique for detection of molecular compounds in gas phase that is based on a combination of two important concepts: frequency modulation spectroscopy (FMS) for reduction of noise, and cavity enhancement, for prolongation of the interaction length between the light and the sample. Due to its unique properties, it has demonstrated unparalleled detection sensitivity when it comes to detection of molecular constituents in the gas phase. However, despite these, it has so far not been used for detection of atoms, i.e. for elemental analysis. The present work presents an assessment of the expected performance of Doppler-broadened (Db) NICE-OHMS for analytical atomic spectrometry, then referred to as noise-immune cavity-enhanced analytical atomic spectrometry (NICE-AAS). After a description of the basic principles of Db-NICE-OHMS, the modulation and detection conditions for optimum performance are identified. Based on a previous demonstrated detection sensitivity of Db-NICE-OHMS of 5 × 10- 12 cm- 1 Hz- 1/2 (corresponding to a single-pass absorbance of 7 × 10- 11 over 10 s), the expected limits of detection (LODs) of Hg and Na by NICE-AAS are estimated. Hg is assumed to be detected in gas phase directly while Na is considered to be atomized in a graphite furnace (GF) prior to detection. It is shown that in the absence of spectral interferences, contaminated sample compartments, and optical saturation, it should be feasible to detect Hg down to 10 zg/cm3 (10 fg/m3 or 10- 5 ng/m3), which corresponds to 25 atoms/cm3, and Na down to 0.5 zg (zg = zeptogram = 10- 21 g), representing 50 zg/mL (parts-per-sextillion, pps, 1:1021) in liquid solution (assuming a sample of 10 μL) or solely 15 atoms injected into the GF, respectively. These LODs are several orders of magnitude lower (better) than any previous laser-based absorption technique previously demonstrated under atmospheric pressure conditions. It is prophesied that NICE-AAS could provide such high detection sensitivity that the instrumentation should not, by itself, be the limiting factor of an assessment of elemental abundance; the accuracy of an assessment would then instead be limited by concomitant species, e.g. originating from the handling procedures of the sample or the environment.

Structural and morphological modifications of polymer thin film in the presence of nonsolvent

DOE Office of Scientific and Technical Information (OSTI.GOV)

Talukdar, Hrishikesh, E-mail: hiasst@yahoo.in; Kundu, Sarathi

Thin films of sodium poly(acrylic acid) salt (Na-PAA) have been investigated to obtain the modification of the out-of-plane structure and surface morphology in the presence of toluene which is considered as nonsolvent for Na-PAA. X-ray reflectivity analysis show that the out-of-plane thickness of the Na-PAA film increases if the film is kept for longer time inside the toluene. For the thicker film the effect of toluene is more pronounced than the thinner one. Surface morphology obtained from the atomic force microscopy shows that the top surface becomes relatively rough after the dipping of the Na-PAA film inside toluene. Although toluenemore » is nonsolvent for Na-PAA molecules, however, the effect of restructuring of the nanometer-thick polymer film cannot be ignored. The reason for such structural modification has been proposed.« less

Deposition of Na2SO4 from salt-seeded combustion gases of a high velocity burner rig

NASA Astrophysics Data System (ADS)

Santoro, G. J.; Gokoglu, S. A.; Kohl, F. J.; Stearns, C. A.; Rosner, D. E.

The mechanism of deposition of Na2SO4 was studied under controlled laboratory conditions and the results have been compared to a recently developed comprehensive theory of vapor deposition. Thus Na2SO4, NaCl, NaNO3 and simulated sea salt solutions were injected into the combustor of a nominal Mach 0.3 burner rig burning jet fuel at constant fuel/air ratios. The deposits formed on inert collectors, rotation in the cross flow of the combustion gases, were weighed and analyzed. Collector temperature was uniform and could be varied over a large range by internal air cooling. Deposition rates and dew point temperatures were determined. Supplemental testing included droplet size measurements of the atomized salt solutions. These tests along with thermodynamic and transport calculations were utilized in the interpretation of the deposition results.

Deposition of Na2SO4 from salt-seeded combustion gases of a high velocity burner rig

NASA Technical Reports Server (NTRS)

Santoro, G. J.; Gokoglu, S. A.; Kohl, F. J.; Stearns, C. A.; Rosner, D. E.

1984-01-01

The mechanism of deposition of Na2SO4 was studied under controlled laboratory conditions and the results have been compared to a recently developed comprehensive theory of vapor deposition. Thus Na2SO4, NaCl, NaNO3 and simulated sea salt solutions were injected into the combustor of a nominal Mach 0.3 burner rig burning jet fuel at constant fuel/air ratios. The deposits formed on inert collectors, rotation in the cross flow of the combustion gases, were weighed and analyzed. Collector temperature was uniform and could be varied over a large range by internal air cooling. Deposition rates and dew point temperatures were determined. Supplemental testing included droplet size measurements of the atomized salt solutions. These tests along with thermodynamic and transport calculations were utilized in the interpretation of the deposition results.

Molecular dynamics study of linear and comb-like polyelectrolytes in aqueous solution: effect of Ca2+ ions

NASA Astrophysics Data System (ADS)

Tong, Kefeng; Song, Xingfu; Sun, Shuying; Xu, Yanxia; Yu, Jianguo

2014-08-01

All-atom molecular dynamics simulations were employed to provide microscopic mechanism for the salt tolerance of polyelectrolytes dispersants. The conformational variation of polyelectrolytes and interactions between COO- groups and counterions/water molecules were also studied via radius of gyration and pair correlations functions. Sodium polyacrylate (NaPA) and sodium salts of poly(acrylic acid)-poly(ethylene oxide) (NaPA-PEO) were selected as the representative linear and comb-like polyelectrolyte, respectively. The results show that Ca2+ ions interact with COO- groups much stronger than Na+ ions and can bring ion-bridging interaction between intermolecular COO- groups in the NaPA systems. While in the NaPA-PEO systems, the introduced PEO side chains can prevent backbone chains from ion-bridging interactions and weaken the conformational changes. The present results can help in selecting and designing new-type efficient polyelectrolyte dispersants with good salt tolerance.

Structure of a eukaryotic voltage-gated sodium channel at near-atomic resolution.

PubMed

Shen, Huaizong; Zhou, Qiang; Pan, Xiaojing; Li, Zhangqiang; Wu, Jianping; Yan, Nieng

2017-03-03

Voltage-gated sodium (Na v ) channels are responsible for the initiation and propagation of action potentials. They are associated with a variety of channelopathies and are targeted by multiple pharmaceutical drugs and natural toxins. Here, we report the cryogenic electron microscopy structure of a putative Na v channel from American cockroach (designated Na v PaS) at 3.8 angstrom resolution. The voltage-sensing domains (VSDs) of the four repeats exhibit distinct conformations. The entrance to the asymmetric selectivity filter vestibule is guarded by heavily glycosylated and disulfide bond-stabilized extracellular loops. On the cytoplasmic side, a conserved amino-terminal domain is placed below VSD I , and a carboxy-terminal domain binds to the III-IV linker. The structure of Na v PaS establishes an important foundation for understanding function and disease mechanism of Na v and related voltage-gated calcium channels. Copyright © 2017, American Association for the Advancement of Science.

A structural investigation of the alkali metal site distribution within bioactive glass using neutron diffraction and multinuclear solid state NMR.

PubMed

Martin, Richard A; Twyman, Helen L; Rees, Gregory J; Smith, Jodie M; Barney, Emma R; Smith, Mark E; Hanna, John V; Newport, Robert J

2012-09-21

The atomic-scale structure of Bioglass and the effect of substituting lithium for sodium within these glasses have been investigated using neutron diffraction and solid state magic angle spinning (MAS) NMR. Applying an effective isomorphic substitution difference function to the neutron diffraction data has enabled the Na-O and Li-O nearest-neighbour correlations to be isolated from the overlapping Ca-O, O-(P)-O and O-(Si)-O correlations. These results reveal that Na and Li behave in a similar manner within the glassy matrix and do not disrupt the short range order of the network former. Residual differences are attributed solely to the variation in ionic radius between the two species. Successful simplification of the 2 < r (Å) < 3 region via the difference method has enabled all the nearest neighbour correlations to be deconvolved. The diffraction data provides the first direct experimental evidence of split Na-O nearest-neighbour correlations in these melt quench bioactive glasses, and an analogous splitting of the Li-O correlations. The observed correlations are attributed to the metal ions bonded either to bridging or to non-bridging oxygen atoms. (23)Na triple quantum MAS (3QMAS) NMR data corroborates the split Na-O correlations. The structural sites present will be intimately related to the release properties of the glass system in physiological fluids such as plasma and saliva, and hence to the bioactivity of the material. Detailed structural knowledge is therefore a prerequisite for optimizing material design.

Transport properties and electronic structure of Na0.28PtSi

NASA Astrophysics Data System (ADS)

Itahara, Hiroshi; Suzumura, Akitoshi; Oh, Song-Yul

2017-07-01

We have investigated the electronic structure and properties of Na0.28PtSi, which is a Pt-based intermetallic compound with no reported physical properties. Na0.28PtSi powder with an average grain size of 15 µm was demonstrated to be stable in a strongly acidic aqueous solution. The ab initio calculations revealed that there is a band crossing the Fermi level and that the density of states (DOS) under the Fermi level mainly consists of d orbitals of Pt atoms. Here, we used the model of Na0.25PtSi with an approximately ordered structure (space group I4, full Na site occupation), which was set instead of the reported statistically disordered structure of Na0.28PtSi (I4/mcm, Na site occupancy: 0.258). The calculated electronic structure corresponded to the measured metallic properties of the Na0.28PtSi sintered body: i.e., the electrical resistivity of Na0.28PtSi was increased from 1.77 × 10-8 Ω m at 30 K to 2.67 × 10-7 Ω m at 300 K and the Seebeck coefficient was 0.11 µV K-1 at 300 K.

A combined rocket-borne and ground-based study of the sodium layer and charged dust in the upper mesosphere

NASA Astrophysics Data System (ADS)

Plane, John M. C.; Saunders, Russell W.; Hedin, Jonas; Stegman, Jacek; Khaplanov, Misha; Gumbel, Jörg; Lynch, Kristina A.; Bracikowski, Phillip J.; Gelinas, Lynette J.; Friedrich, Martin; Blindheim, Sandra; Gausa, Michael; Williams, Bifford P.

2014-10-01

The Hotel Payload 2 rocket was launched on January 31st 2008 at 20.14 LT from the Andøya Rocket Range in northern Norway (69.31° N, 16.01° E). Measurements in the 75-105 km region of atomic O, negatively-charged dust, positive ions and electrons with a suite of instruments on the payload were complemented by lidar measurements of atomic Na and temperature from the nearby ALOMAR observatory. The payload passed within 2.58 km of the lidar at an altitude of 90 km. A series of coupled models is used to explore the observations, leading to two significant conclusions. First, the atomic Na layer and the vertical profiles of negatively-charged dust (assumed to be meteoric smoke particles), electrons and positive ions, can be modelled using a self-consistent meteoric input flux. Second, electronic structure calculations and Rice-Ramsperger-Kassel-Markus theory are used to show that even small Fe-Mg-silicates are able to attach electrons rapidly and form stable negatively-charged particles, compared with electron attachment to O2 and O3. This explains the substantial electron depletion between 80 and 90 km, where the presence of atomic O at concentrations in excess of 1010 cm-3 prevents the formation of stable negative ions.

Structure of 1:1 complex of 1-naphthylmethyl ester of monensin A with sodium perchlorate studied by X-ray, FT-IR and ab initio methods

NASA Astrophysics Data System (ADS)

Huczyński, Adam; Janczak, Jan; Brzezinski, Bogumil

2012-12-01

A new crystalline complex formed between 1-naphthylmethyl ester of the naturally occurring antibiotic - monensin A (MON8) with sodium perchlorate has been obtained and studied using X-ray crystallography and FT-IR spectroscopy. The X-ray data of the complex show that MON8 forms a pseudo-cyclic structure stabilised by one weak intramolecular hydrogen bond and the sodium cation co-ordinated by two oxygen atoms of hydroxyl groups and four etheric oxygen atoms in the hydrophilic sphere. Within this structure the oxygen atoms of the ester groups are not involved in the coordination of sodium cation. In contrast to the solid state structure of the complex, in acetonitrile solution an equilibrium between two structures, in which the oxygen atom of the carbonyl ester group is either involved or not involved in the complexation of the sodium cation, is found. In acetonitrile this equilibrium is shifted towards the latter structure i.e. the structure existing in the solid state. The gas-phase structure of [MON8sbnd Na]+ cation as shown the ab initio MO calculations is comparable with the crystal one. Three-dimensional molecular electrostatic potential calculated for the neutral MON8 and [MON8sbnd Na]+ molecules is helpful for understanding the structural aspects of the sodium complex formation.

Structure of complexes of nitrilo tris methylene phosphonic acid with copper, [CuN(CH{sub 2}PO{sub 3}){sub 3}(H{sub 2}O){sub 3}] and Na{sub 4}[CuN(CH{sub 2}PO{sub 3}){sub 3}]{sub 2} · 19H{sub 2}O, as bactericides and inhibitors of scaling and corrosion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Somov, N. V., E-mail: somov@phys.unn.ru; Chausov, F. F., E-mail: chaus@uni.udm.ru

2015-03-15

Nitrilotris methylene phosphonate triaqua copper and octasodium bis(nitrilotris methylene phosphonate cuprate(II)) nonadecahydrate have been synthesized and investigated. [CuN(CH{sub 2}PO{sub 3}){sub 3}(H{sub 2}O){sub 3}] is crystallized in the sp. gr. P2{sub 1}/c, Z = 4, a = 9.2506(2) Å, b = 15.9815(2) Å, c = 9.5474(2) Å, β = 113.697(2)°. The copper atom is coordinated by oxygen atoms in the configuration of elongated octahedron; the ligand (of bridge type) links neighboring copper atoms. Na{sub 8}[CuN(CH{sub 2}PO{sub 3}){sub 3}]{sub 2} · 19H{sub 2}O is crystallized in the sp. gr. P2{sub 1}/c, Z = 2, a = 11.24550(10) Å, b = 17.38980(10) Å,more » c = 13.5852(2) Å, β = 127.8120(10)°. This complex is chelating; the copper atom closes three five-membered N-C-P-O-Cu cycles with a shared Cu-N bond. Copper is coordinated in a distorted trigonal-bipyramidal configuration.« less

Spectroscopic and structural investigation for the ground and excited states of CaNa+ molecular ion

NASA Astrophysics Data System (ADS)

Jellali, Soulef; Habli, Héla; Mejrissi, Leila; Hamdi, Rafika; Oujia, Brahim; Xavier Gadéa, Florent

2018-04-01

In the current theoretical study, we investigated several electronic states correlated with the {Ca+Na+} and {Ca++Na} asymptotic limits of different symmetries (Σ+, Π, Δ). Our calculations were based on ab intio method using semi-empirical pseudo-potential theory of both cores Na+ and Ca2+ and Full Configuration Interaction (FCI). Hence, we computed the adiabatic potential energy curves (PECs) and vibrational levels of the ground state along with several higher states of (CaNa)+ molecular ion. From these curves, we extracted all related spectroscopic parameters (De, D0, Te, Re, Be, ωe and ωeχe). Dipolar properties of (CaNa)+ such as Permanent and Transition Dipole Moments (PDM, TDM) were determined and analyzed. Numerous Avoided Crossings (ACs) were detected in PECs and their reflections were clearly observed in PDM and TDM functions. The strong interactions could lead to significant charge or excitation transfer for atom-ion collisions in the diverse charge or excited states.

Deposition of Na2SO4 from salt-seeded combustion gases of a high velocity burner rig

NASA Technical Reports Server (NTRS)

Santoro, G. J.; Kohl, F. J.; Stearns, C. A.; Gokoglu, S. A.; Rosner, D. A.

1985-01-01

With a view to developing simulation criteria for the laboratory testing of high-temperature materials for gas turbine engines, the deposition rates of sodium sulfate from sodium salt-seeded combustion gases were determined experimentally using a well instrumented high-velocity burner. In the experiments, Na2SO4, NaCl, NaNO3, and simulated sea salt solutions were injected into the combustor of the Mach 0.3 burner rig operating at constant fuel/air ratios. The deposits formed on an inert rotating collector were then weighed and analyzed. The experimental results are compared to Rosner's vapor diffusion theory. Some additional test results, including droplet size distribution of an atomized salt spray, are used in interpreting the deposition rate data.

Synthesis of sodium polyhydrides at high pressures

NASA Astrophysics Data System (ADS)

Struzhkin, Viktor V.; Kim, Duck Young; Stavrou, Elissaios; Muramatsu, Takaki; Mao, Ho-Kwang; Pickard, Chris J.; Needs, Richard J.; Prakapenka, Vitali B.; Goncharov, Alexander F.

2016-07-01

The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry have had only limited success in spite of several theoretical predictions. Here we report the first observation of the formation of polyhydrides of Na (NaH3 and NaH7) above 40 GPa and 2,000 K. We combine synchrotron X-ray diffraction and Raman spectroscopy in a laser-heated diamond anvil cell and theoretical random structure searching, which both agree on the stable structures and compositions. Our results support the formation of multicenter bonding in a material with unusual stoichiometry. These results are applicable to the design of new energetic solids and high-temperature superconductors based on hydrogen-rich materials.

Structure and properties of microporous titanosilicate determined by first-principles calculations

NASA Astrophysics Data System (ADS)

Ching, W. Y.; Xu, Yong-Nian; Gu, Zong-Quan

1996-12-01

The structure of EST-10, a member of synthetic microporous titanosilicates, was recently determined by an ingenious combination of experimental and simulational techniques. However, the locations of the alkali atoms in the framework remain elusive and its electronic structure is totally unknown. Based on first-principles local density calculations, the possible locations of the alkali atoms are identified and its electronic structure and bonding fully elucidated. ETS-10 is a semiconductor with a direct band gap of 2.33 eV. The Na atoms are likely to locate inside the seven-member ring pore adjacent to the one-dimensional Ti-O-Ti-O- chain.

Atomic-absorption determination of rhodium in chromite concentrates

USGS Publications Warehouse

Schnepfe, M.M.; Grimaldi, F.S.

1969-01-01

Rhodium is determined in chromite concentrates by atomic absorption after concentration either by co-precipitation with tellurium formed by the reduction of tellurite with tin(II) chloride or by fire assay into a gold bead. Interelement interferences in the atomic-absorption determination are removed by buffering the solutions with lanthanum sulphate (lanthanum concentration 1%). Substantial amounts of Ag, Al, Au, Bi, Ca, Cd, Co, Cr, Cu, Fe, Ho, Hg, K, La, Mg, Mn, Mo, Na, Ni, Pb, Te, Ti, V, Y, Zn and platinum metals can be tolerated. A lower limit of approximately 0.07 ppm Rh can be determined in a 3-g sample. ?? 1969.

The role of NaCl in flame chemistry, in the deposition process, and in its reactions with protective oxides as related to hot corrosion

NASA Technical Reports Server (NTRS)

Kohl, F. J.; Stearns, C. A.

1979-01-01

Sodium chloride is believed to be the primary source of turbine engine contamination that contributes to hot corrosion. The behavior of NaCl-containing aerosols ingested with turbine intake air is very complex; some of the NaCl may vaporize during combustion while some may remain as particulates. The NaCl can lead to Na2SO4 formation by several possible routes or it can contribute to corrosion directly. Hydrogen or oxygen atom reaction with NaCl(c) was shown to result in the release of Na(g). Gaseous NaCl in flames can be partially converted to gaseous Na2SO4 by homogeneous reactions. The remaining gaseous NaCl and other Na-containing molecules can act as sodium carriers for condensate deposition of Na2SO4 on cool surfaces. A frozen boundary layer theory was developed to predict the rates of deposition. The condensed phase NaCl can be converted directly to condensed Na2SO4 by reaction with sulfur oxides and O2. Reaction of gaseous NaCl with Cr2O3 results in the vapor phase transport of chromium by the formation of complex Cr-containing gaseous molecules. Similar gaseous complexes are formed with molybdenum. The presence of gaseous NaCl was shown to affect the oxidation kinetics of Ni-Cr alloys. It also causes changes in the surface morphology of Al2O3 scales formed on Al-containing alloys.

Germanium- and tellurium-doped GaAs for non-alloyed p-type and n-type ohmic contacts

NASA Astrophysics Data System (ADS)

Park, Joongseo; Barnes, Peter A.; Lovejoy, Michael L.

1995-08-01

Epitaxial ohmic contacts to GaAs were grown by liquid phase epitaxy. Heavily Ge-doped GaAs was grown to prepare ohmic contacts to p-GaAs while Te was used for the n-type contacts. Hall measurements were carried out for the samples grown from melts in which the mole fraction of Ge was varied between 1.55 atomic % and 52.2 atomic %, while the Te mole fractions varied between 0.03% and 0.5%. Specific contact resistance, rc, as low as rcp=2.9×10-6 ohm-cm 2 for Ge doping of p=(Na-Nd)=6.0×1019 holes/cm3 was measured for p-contacts and rcn=9.6×10-5 ohm-cm2 was measured for Te doping of n=(Nd-Na)=8.9×1018 electrons/cm3 for GaAs metallized with non-alloyed contacts of Ti/Al.

Experiments with Ultracold Quantum-degenerate Fermionic Lithium Atoms

NASA Technical Reports Server (NTRS)

Ketterle, Wolfgang

2003-01-01

Experimental methods of laser and evaporative cooling, used in the production of atomic Bose-Einstein condensates have recently been extended to realize quantum degeneracy in trapped Fermi gases. Fermi gases are a new rich system to explore the implications of Pauli exclusion on scattering properties of the system, and ultimately fermionic superfluidity. We have produced a new macroscopic quantum system, in which a degenerate Li-6 Fermi gas coexists with a large and stable Na-23 BEC. This was accomplished using inter-species sympathetic cooling of fermionic 6Li in a thermal bath of bosonic Na-23. We have achieved high numbers of both fermions (less than 10(exp 5) and bosons (less than 10(exp 6), and Li-6 quantum degeneracy corresponding to one half of the Fermi temperature. This is the first time that a Fermi sea was produced with a condensate as a "refrigerator".

Determination of gold and cobalt dopants in advanced materials based on tin oxide by slurry sampling high-resolution continuum source graphite furnace atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

Filatova, Daria G.; Eskina, Vasilina V.; Baranovskaya, Vasilisa B.; Vladimirova, Svetlana A.; Gaskov, Alexander M.; Rumyantseva, Marina N.; Karpov, Yuri A.

2018-02-01

A novel approach is developed for the determination of Co and Au dopants in advanced materials based on tin oxide using high-resolution continuum source graphite furnace atomic absorption spectrometry (HR CS GFAAS) with direct slurry sampling. Sodium carboxylmethylcellulose (Na-CMC) is an effective stabilizer for diluted suspensions. Use Na-CMC allows to transfer the analytes into graphite furnace completely and reproducibly. The relative standard deviation obtained by HR CS GFAAS was not higher than 4%. Accuracy was proven by means inductively coupled plasma mass spectrometry (ICP-MS) in solutions after decomposition as a comparative technique. To determine Au and Co in the volume of SnO2, the acid decomposition conditions (HCl, HF) of the samples were suggested by means of an autoclave in a microwave oven.

Investigation of ionic transport in sodium scandium phosphate (NSP) and related compounds

NASA Astrophysics Data System (ADS)

Bhat, Kaustubh; Blügel, Stefan; Lustfeld, Hans

Sodium ionic conductors offer significant advantages for application in large scale energy storage systems. In this study, we investigate the different pathways available for sodium ion conduction in NSP and calculate energy barriers for ionic transport using Density Functional Theory (DFT) and the Nudged Elastic Band Method. We identify the structural parameters that reduce the energy barrier, by calculating the influence of positive and negative external pressure on the energy barrier. Lattice strain can be introduced by cation or anion substitution within the NASICON structure. We substitute the scandium atom with other trivalent atoms such as aluminium and yttrium, and calculate the resulting energy barriers. Sodium thiophosphate (Na3PS4) has previously shown about two orders of magnitude higher ionic conductivity than sodium phosphate (Na3PO4). We investigate the effect of substituting oxygen with sulphur in NSP. We acknowledge discussions with our experimental colleagues F. Tietz and M. Guin toward this work

Impurity-doped Si10 cluster: Understanding the structural and electronic properties from first-principles calculations

NASA Astrophysics Data System (ADS)

Majumder, Chiranjib; Kulshreshtha, S. K.

2004-12-01

Structural and electronic properties of metal-doped silicon clusters ( MSi10 , M=Li , Be, B, C, Na, Mg, Al, and Si) have been investigated via ab initio molecular dynamics simulation under the formalism of the density functional theory. The exchange-correlation energy has been calculated using the generalized gradient approximation method. Several stable isomers of MSi10 clusters have been identified based on different initial configurations and their relative stabilities have been analyzed. From the results it is revealed that the location of the impurity atom depends on the nature of interaction between the impurity atom and the host cluster and the size of the impurty atom. Whereas Be and B atoms form stable isomers, the impurity atom being placed at the center of the bicapped tetragonal antiprism structure of the Si10 cluster, all other elements diffuse outside the cage of Si10 cluster. Further, to understand the stability and the chemical bonding, the LCAO-MO based all electron calculations have been carried out for the lowest energy isomers using the hybrid B3LYP energy functional. Based on the interaction energy of the M atoms with Si10 clusters it is found that p-p interaction dominates over the s-p interaction and smaller size atoms interact more strongly. Based on the binding energy, the relative stability of MSi10 clusters is found to follow the order of CSi10>BSi10>BeSi10>Si11>AlSi10>LiSi10>NaSi10>MgSi10 , leading one to infer that while the substitution of C, B and Be enhances the stability of the Si11 cluster, others have an opposite effect. The extra stability of the BeSi10 clusters is due to its encapsulated close packed structure and large energy gap between the HOMO and LUMO energy levels.

Tribochemical wear of single crystal aluminum in NaCl solution studied by atomic force microscopy

NASA Astrophysics Data System (ADS)

Cai, M.; Langford, S. C.; Dickinson, J. T.

2011-09-01

We report a systematic study of chemically enhanced wear of single crystal aluminum surfaces in aqueous solutions using an environmentally equipped atomic force microscope (AFM). The experiments were conducted by using a standard Si3N4 AFM tip to apply a localized force on a polished, single crystal aluminum (110) surface. Most measurements were performed in 0.5 M NaCl solution. We show the effect of applied force, number of scans, chemical solution, and temperature on the chemical-mechanical wear of aluminum on the nanometer scale. Aggressive chemical environments significantly enhance the wear of aluminum relative to scanning in dry air. Quantitative measurements show that the wear volume increases in proportion to the square root of force and the number of scans (or time). Arrhenius plots of wear volume versus temperature are consistent with an activation energy of 31 kJ/mol for scanning in 0.5 M NaCl. The wear of the AFM tip and the aluminum substrate is explained in terms of the synergistic surface chemical reactions and mechanical action of the tip. We compare these results to previous studies of AFM wear of silicate glass.

Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na+/K+-ATPase: A combined 31P NMR study, ab initio calculations and crystallographic analysis.

PubMed

Bošnjaković-Pavlović, Nada; Bajuk-Bogdanović, Danica; Zakrzewska, Joanna; Yan, Zeyin; Holclajtner-Antunović, Ivanka; Gillet, Jean-Michel; Spasojević-de Biré, Anne

2017-11-01

Influence of 12-tungstophosphoric acid (WPA) on conversion of adenosine triphosphate (ATP) to adenosine diphosphate (ADP) in the presence of Na + /K + -ATPase was monitored by 31 P NMR spectroscopy. It was shown that WPA exhibits inhibitory effect on Na + /K + -ATPase activity. In order to study WPA reactivity and intermolecular interactions between WPA oxygen atoms and different proton donor types (D=O, N, C), we have considered data for WPA based compounds from the Cambridge Structural Database (CSD), the Crystallographic Open Database (COD) and the Inorganic Crystal Structure Database (ICSD). Binding properties of Keggin's anion in biological systems are illustrated using Protein Data Bank (PDB). This work constitutes the first determination of theoretical Bader charges on polyoxotungstate compound via the Atom In Molecule theory. An analysis of electrostatic potential maps at the molecular surface and charge of WPA, resulting from DFT calculations, suggests that the preferred protonation site corresponds to WPA bridging oxygen. These results enlightened WPA chemical reactivity and its potential biological applications such as the inhibition of the ATPase activity. Copyright © 2017 Elsevier Inc. All rights reserved.

Observations of Metallic Species in Mercury's Exosphere

NASA Technical Reports Server (NTRS)

Killen, Rosemary M.; Potter, Andrew E.; Vervack, Ronald J., Jr.; Bradley, E. Todd; McClintock, William E.; Anderson, Carrie M.; Burger, Matthew H.

2010-01-01

From observations of the metallic species sodium (Na), potassium (K), and magnesium (Mg) in Mercury's exosphere, we derive implications for source and loss processes. All metallic species observed exhibit a distribution and/or line width characteristic of high to extreme temperature - tens of thousands of degrees K. The temperatures of refractory species, including magnesium and calcium, indicate that the source process for the atoms observed in the tail and near-planet exosphere are consistent with ion sputtering and/or impact vaporization of a molecule with subsequent dissociation into the atomic form. The extended Mg tail is consistent with a surface abundance of 5-8% Mg by number, if 30% of impact-vaporized Mg remains as MgO and half of the impact vapor condenses. Globally, ion sputtering is not a major source of Mg, but locally the sputtered source can be larger than the impact vapor source. We conclude that the Na and K in Mercury's exosphere can be derived from a regolith composition similar to that of Luna 16 soil (or Apollo 17 orange glass), in which the abundance by number is 0.0027 (0.0028) for Na and 0.0006 (0.0045) for K.

Synthesis and characterization of poly(3-sulfopropylmethacrylate) brushes for potential antibacterial applications.

PubMed

Ramstedt, Madeleine; Cheng, Nan; Azzaroni, Omar; Mossialos, Dimitris; Mathieu, Hans Jörg; Huck, Wilhelm T S

2007-03-13

This article describes the aqueous atom transfer radical polymerization synthesis of poly(3-sulfopropylmethacrylate) brushes onto gold and Si/SiO2 surfaces in a controlled manner. The effect of Cu(I)/Cu(II) ratio was examined, and a quartz crystal microbalance was used to study the kinetics of the brush synthesis. The synthesized brushes displayed a thickness from a few nanometers to several hundred nanometers and were characterized using atomic force microscopy, ellipsometry, Fourier transform infrared spectroscopy (FTIR), contact angle measurements, and X-ray photoelectron spectroscopy (XPS). The as-synthesized sulfonate brushes had very good ion-exchange properties for the ions tested in this study, i.e., Na+, K+, Cu2+, and Ag+. FTIR and XPS show that the metal ions are coordinating to sulfonate moieties inside the brushes. The brushes were easily loaded with silver ions, and the effect of silver ion concentration on silver loading of the brush was examined. The silver-loaded brushes were shown to be antibacterial toward both gram negative and gram positive bacteria. The silver leaching was studied through leaching experiments into water, NaNO3, and NaCl (physiological medium). The results from these leaching experiments are compared and discussed in the article.

Synergistic Interactions of Sugars/Polyols and Monovalent Salts with Phospholipids Depend upon Sugar/Polyol Complexity and Anion Identity.

PubMed

Clark, Ginevra A; Henderson, J Michael; Heffern, Charles; Akgün, Bülent; Majewski, Jaroslaw; Lee, Ka Yee C

2015-11-24

We found that interactions of dipalmitoylphosphatidylcholine (DPPC) lipid monolayers with sugars are influenced by addition of NaCl. This work is of general importance in understanding how sugar-lipid-salt interactions impact biological systems. Using Langmuir isothermal compressions, fluorescence microscopy, atomic force microscopy, and neutron reflectometry, we examined DPPC monolayers upon addition of sugars/polyols and/or monovalent salts. Sugar-lipid interactions in the presence of NaCl increased with increasing complexity of the sugar/polyol in the order glycerol ≪ glucose < trehalose. When the anion was altered in the series NaF, NaCl, and NaBr, only minor differences were observed. When comparing LiCl, NaCl, and KCl, sodium chloride had the greatest influence on glucose and trehalose interactions with DPPC. We propose that heterogeneity created by cation binding allows for sugars to bind the lipid headgroups. While cation binding increases in the order K(+) < Na(+) < Li(+), lithium ions may also compete with glucose for binding sites. Thus, both cooperative and competitive factors contribute to the overall influence of salts on sugar-lipid interactions.

Control of thermal expansion in a low-density framework modification of silicon

NASA Astrophysics Data System (ADS)

Beekman, Matt; Kaduk, James A.; Wong-Ng, Winnie; Troesch, Michael; Lee, Glenn S.; Nolas, George S.

2018-04-01

The low-density clathrate-II modification of silicon, Si136, contains two distinct cage-like voids large enough to accommodate various types of guest atoms which influence both the host structure and its properties. Although the linear coefficient of thermal expansion of Si136 (293 K < T < 423 K) is only about 20% larger than that of the ground state α-Si (diamond structure), the coefficient of thermal expansion monotonically increases by more than 150% upon filling the framework cages with Na atoms in NaxSi136 (0 < x < 24), ranging from α = 2.6 × 10-6 K-1 (x = 0) to 6.8 × 10-6 K-1 (extrapolated to x = 24) by only varying the Na content, x. Taken together with the available heat capacity and bulk modulus data, the dramatic increase in thermal expansion can be attributed to an increase in the mode-averaged Grüneisen parameter by a factor of nearly 3 from x = 0 to x = 24. These results highlight a potential mechanism for tuning thermal expansion, whereby guest atoms are incorporated into the voids of rigid, covalently bonded inorganic frameworks to influence the lattice dynamics.

Selenium doping NaCl-type superconductor: SnAs1-xSex (x=0-0.13)

NASA Astrophysics Data System (ADS)

He, Jianqiao; Zhang, Xian; Lai, Xiaofang; Huang, Fuqiang

2017-08-01

Selenium doped NaCl-type superconductor SnAs1-xSex (x=0-0.13) were made through solid state reaction. EDS results show that Se content increases with Se doping until over doped in SnAs0.9Se0.1 and SnAs0.87Se0.13 (around 2.7%). PXRD patterns confirmed the main phase of the six doped samples are SnAs. The cell parameters of doped SnAs were calculated using Rietveld refinements. Their cell parameters increase almost linearly with x until x reaches 13%. Single crystal diffraction measurement results show that there are no interstitial atom in doped SnAs. We conclude that Se atoms are substitutional atoms in SnAs. The superconducting onset temperatures (Tconset, under a magnetic field of 10 Oe) of SnAs increased from 3.8 K to 4.5 K by 10% Se doping. ρ-T curves of 1%, 5% and 10% Se doped samples show that all the three samples are metallic. Upper critical field Hc2(0) of 1%, 5% and 10% Se doped samples are 294 Oe, 649 Oe and 1011 Oe, respectively.

Crystal structure of bis­(μ-N-hy­droxy­picolin­amid­ato)bis­[bis­(N-hy­droxy­picolinamide)­sodium

PubMed Central

Safyanova, Inna S.; Ohui, Kateryna A.; Omelchenko, Irina V.

2017-01-01

The title compound, [Na2(C6H5N2O2)2(C6H6N2O2)4], is a centrosymmetric coordination dimer based on the sodium(I) salt of N-hy­droxy­picolinamide. The mol­ecule has an {Na2O6(μ-O)2} core with two bridging carbonyl O atoms and two hydroxamate O atoms of two mono-deprotonated residues of N-hy­droxy­picolinamide, while two neutral N-hy­droxy­picolinamide mol­ecules are coordinated in a monodentate manner to each sodium ion via the carbonyl O atoms [the Na—O distances range from 2.3044 (2) to 2.3716 (2) Å]. The penta­coordinated sodium ion exhibits a distorted trigonal–pyramidal coordination polyhedron. In the crystal, the coordination dimers are linked into chains along the c axis via N—H⋯O and N—H⋯N hydrogen bonds; the chains are linked into a two-dimensional framework parallel to (100) via weak C—H⋯O and π–π stacking inter­actions. PMID:28083127

Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs)

NASA Astrophysics Data System (ADS)

Sato, Nobuya; Akashi, Ryosuke; Tsuneyuki, Shinji

2017-07-01

A series of unsynthesized perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs) are investigated by the density functional calculations. These oxyhydrides are stable in the sense of the formation energies for some possible synthesis reactions. They are crystallized into quite similar crystal structures with the long c-axis, and the corner-sharing TiO4H2 octahedra of the ideal perovskite-type structure are deformed into the 5-fold coordinated titanium atoms with the OH plane and the apical oxygen atoms. All of these oxyhydrides exhibit two-dimensional electronic states at the valence band maximum characterized by the in-plane oxygen 2p and the hydrogen 1s orbitals. While the c-axis becomes short as the ionic radius of the A atom becomes small and the two-dimensional characteristics are weakened, the electronic state at the valence band maximum is still characterized as the O-H in-plane state. Additionally, the Born effective charge tensors, spontaneous electric polarizations, dielectric tensors, and piezoelectric tensors are evaluated. It is found that the spontaneous electric polarizations of these oxyhydrides are much larger than that of tetragonal BaTiO3.

Inducing electric polarization in ultrathin insulating layers

NASA Astrophysics Data System (ADS)

Martinez-Castro, Jose; Piantek, Marten; Persson, Mats; Serrate, David; Hirjibehedin, Cyrus F.

Studies of ultrathin polar oxide films have attracted the interest of researchers for a long time due to their different properties compared to bulk materials. However they present several challenges such as the difficulty in the stabilization of the polar surfaces and the limited success in tailoring their properties. Moreover, recently developed Van der Waals materials have shown that the stacking of 2D-layers trigger new collective states thanks to the interaction between layers. Similarly, interface phenomena emerge in polar oxides, like induced ferroelectricity. This represents a promising way for the creation of new materials with customized properties that differ from those of the isolated layers. Here we present a new approach for the fabrication and study of atomically thin insulating films. We show that the properties of insulating polar layers of sodium chloride (NaCl) can be engineered when they are placed on top of a charge modulated template of copper nitride (Cu2N). STM studies carried out in ultra-high vacuum and at low temperatures over NaCl/Cu2N/Cu(001) show that we are able to build up and stabilize interfaces of polar surface at the limit of one atomic layer showing new properties not present before at the atomic scale.

Electric-field-induced local and mesoscale structural changes in polycrystalline dielectrics and ferroelectrics

DOE PAGES

Usher, Tedi -Marie; Levin, Igor; Daniels, John E.; ...

2015-10-01

In this study, the atomic-scale response of dielectrics/ferroelectrics to electric fields is central to their functionality. Here we introduce an in situ characterization method that reveals changes in the local atomic structure in polycrystalline materials under fields. The method employs atomic pair distribution functions (PDFs), determined from X-ray total scattering that depends on orientation relative to the applied field, to probe structural changes over length scales from sub-Ångstrom to several nanometres. The PDF is sensitive to local ionic displacements and their short-range order, a key uniqueness relative to other techniques. The method is applied to representative ferroelectrics, BaTiO 3 andmore » Na ½Bi ½TiO 3, and dielectric SrTiO 3. For Na ½Bi ½TiO 3, the results reveal an abrupt field-induced monoclinic to rhombohedral phase transition, accompanied by ordering of the local Bi displacements and reorientation of the nanoscale ferroelectric domains. For BaTiO 3 and SrTiO 3, the local/nanoscale structural changes observed in the PDFs are dominated by piezoelectric lattice strain and ionic polarizability, respectively.« less

Atoms in carbon cages as a source of interstellar diffuse lines

NASA Technical Reports Server (NTRS)

Ballester, J. L.; Antoniewicz, P. R.; Smoluchowski, R.

1990-01-01

A model to describe the resonance absorption lines of various atoms trapped in closed carbon cages is presented. These systems may be responsible for some of the as yet unexplained diffuse interstellar bands. Model potentials for possible atom-C60 systems are obtained and used to calculate the resonance lines. The trapped atoms considered are O, N, Si, Mg, Al, Na, and S, and in all cases the resonance lines are shifted toward the red as compared to the isolated atoms. The calculated wavelengths are compared to the range of wavelengths observed for the diffuse interstellar bands, and good agreement is found for Mg and Si resonance lines. Other lines may be caused by other than resonance transitions or by trapped molecules. The oscillator strengths and the abundances are evaluated and compared with observation. Mechanisms to explain the observed band width of the lines and the existence of certain correlated pairs of lines are discussed.

Controlling the Electronic Structure of Graphene Using Surface-Adsorbate Interactions

DTIC Science & Technology

2015-07-21

after adsorption of Na the propensity of graphene bonding to Ni is much lower due to reduced overlap of atomic orbitals, which results from n- doping of...subse- quent intercalation of the Na underneath graphene. The ability to partially decouple graphene from a Ni substrate via n- doping (with or without...interactions with the substrate or adsorbates, which can modify the energy of the Dirac cone through doping , or cause a band gap to open at the K

Accurate calculation of dynamic Stark shifts and depopulation rates of Rydberg energy levels induced by blackbody radiation. Hydrogen, helium, and alkali-metal atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farley, J.W.; Wing, W.H.

1981-05-01

A highly excited (Rydberg) atom bathed in blackbody radiation is perturbed in two ways. A dynamic Stark shift is induced by the off-resonant components of the blackbody radiation. Additionally, electric-dipole transitions to other atomic energy levels are induced by the resonant components of the blackbody radiation. This depopulation effect shortens the Rydberg-state lifetime, thereby broadening the energy level. Calculations of these two effects in many states of hydrogen, helium, and the alkali-metal atoms Li, Na, K, Rb, and Cs are presented for T = 300 K. Contributions from the entire blackbody spectrum and from both discrete and continuous perturbing statesmore » are included. The accuracy is considerably greater than that of previous estimates.« less

Control of Ion Selectivity in LeuT: Two Na+ Binding Sites with two different mechanisms

PubMed Central

Noskov, Sergei Y.; Roux, Benoît

2016-01-01

The x-ray structure of LeuT, a bacterial homologue of Na+/Cl−-dependent neurotransmitter transporter, provides a great opportunity to better understand the molecular basis of monovalent cation selectivity in ion-coupled transporters. LeuT possesses two ion-binding sites, NA1 and NA2, which are highly selective for Na+. Extensive all-atom free energy molecular dynamics simulations of LeuT embedded in an explicit membrane are performed at different temperatures and various occupancy states of the binding sites to dissect the molecular mechanism of ion selectivity. The results show that the two binding sites display robust selectivity for Na+ over K+ or Li+, the competing ions of most similar radii. Of particular interest, the mechanism primarily responsible for selectivity for each of the two binding sites appears to be different. In site NA1, selectivity for Na+ over K+ arises predominantly from the strong electrostatic field arising from the negatively charged carboxylate group of the leucine substrate coordinating the ion directly. In site NA2, which comprises only neutral ligands, selectivity for Na+ is enforced by the local structural restraints arising from the hydrogen-bonding network and the covalent connectivity of the poly-peptide chain surrounding the ion according to a snug-fit mechanism. PMID:18280500

First-principles study on structure stabilities of α-S and Na-S battery systems

NASA Astrophysics Data System (ADS)

Momida, Hiroyoshi; Oguchi, Tamio

2014-03-01

To understand microscopic mechanisms of charge and discharge reactions in Na-S batteries, there has been increasing needs to study fundamental atomic and electronic structures of elemental S as well as that of Na-S phases. The most stable form of S is known to be an orthorhombic α-S crystal at ambient temperature and pressure, and α-S consists of puckered S8 rings which crystallize in space group Fddd . In this study, the crystal structure of α-S is examined by using first-principles calculations with and without the van der Waals interaction corrections of Grimme's method, and results clearly show that the van der Waals interactions between the S8 rings have crucial roles on cohesion of α-S. We also study structure stabilities of Na2S, NaS, NaS2, and Na2S5 phases with reported crystal structures. Using calculated total energies of the crystal structure models, we estimate discharge voltages assuming discharge reactions from 2Na+ xS -->Na2Sx, and discharge reactions in Na/S battery systems are discussed by comparing with experimental results. This work was partially supported by Elements Strategy Initiative for Catalysts and Batteries (ESICB) of Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan.

Set-up of a high-resolution 300 mK atomic force microscope in an ultra-high vacuum compatible {sup 3}He/10 T cryostat

DOE Office of Scientific and Technical Information (OSTI.GOV)

Allwörden, H. von; Ruschmeier, K.; Köhler, A.

The design of an atomic force microscope with an all-fiber interferometric detection scheme capable of atomic resolution at about 500 mK is presented. The microscope body is connected to a small pumped {sup 3}He reservoir with a base temperature of about 300 mK. The bakeable insert with the cooling stage can be moved from its measurement position inside the bore of a superconducting 10 T magnet into an ultra-high vacuum chamber, where the tip and sample can be exchanged in situ. Moreover, single atoms or molecules can be evaporated onto a cold substrate located inside the microscope. Two side chambersmore » are equipped with standard surface preparation and surface analysis tools. The performance of the microscope at low temperatures is demonstrated by resolving single Co atoms on Mn/W(110) and by showing atomic resolution on NaCl(001).« less

A variable-temperature nanostencil compatible with a low-temperature scanning tunneling microscope/atomic force microscope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steurer, Wolfram, E-mail: wst@zurich.ibm.com; Gross, Leo; Schlittler, Reto R.

2014-02-15

We describe a nanostencil lithography tool capable of operating at variable temperatures down to 30 K. The setup is compatible with a combined low-temperature scanning tunneling microscope/atomic force microscope located within the same ultra-high-vacuum apparatus. The lateral movement capability of the mask allows the patterning of complex structures. To demonstrate operational functionality of the tool and estimate temperature drift and blurring, we fabricated LiF and NaCl nanostructures on Cu(111) at 77 K.

A variable-temperature nanostencil compatible with a low-temperature scanning tunneling microscope/atomic force microscope.

PubMed

Steurer, Wolfram; Gross, Leo; Schlittler, Reto R; Meyer, Gerhard

2014-02-01

We describe a nanostencil lithography tool capable of operating at variable temperatures down to 30 K. The setup is compatible with a combined low-temperature scanning tunneling microscope/atomic force microscope located within the same ultra-high-vacuum apparatus. The lateral movement capability of the mask allows the patterning of complex structures. To demonstrate operational functionality of the tool and estimate temperature drift and blurring, we fabricated LiF and NaCl nanostructures on Cu(111) at 77 K.

Studying the hopping parameters of half-Heusler NaAuS using maximally localized Wannier function

NASA Astrophysics Data System (ADS)

Sihi, Antik; Lal, Sohan; Pandey, Sudhir K.

2018-04-01

Here, the electronic behavior of half-Heusler NaAuS is studied using PBEsol exchange correlation functional by plotting the band structure curve. These bands are reproduced using maximally localized Wannier function using WANNIER90. Tight-binding bands are nicely matched with density functional theory bands. By fitting the tight-binding model, hopping parameter for NaAuS is obtained by including Na 2s, 2p, Au 6s, 5p, 5d and S 3s, 3p orbitals within the energy interval of -5 to 16 eV around the Fermi level. In present study, hopping integrals for NaAuS are computed for the first primitive unit cell atoms as well as the first nearest neighbor primitive unit cell. The most dominating hopping integrals are found for Na (3s) - S (3s), Na (2px) - S (2px), Au (6s) - S (3px), Au (6s) - S (3py) and Au (6s) - S (3pz) orbitals. The hopping integrals for the first nearest neighbor primitive unit cell are also discussed in this manuscript. In future, these hopping integrals are very important to find the topological invariant for NaAuS compound.

Quasiparticles and charge transfer at the two surfaces of the honeycomb iridate Na2IrO3

NASA Astrophysics Data System (ADS)

Moreschini, L.; Lo Vecchio, I.; Breznay, N. P.; Moser, S.; Ulstrup, S.; Koch, R.; Wirjo, J.; Jozwiak, C.; Kim, K. S.; Rotenberg, E.; Bostwick, A.; Analytis, J. G.; Lanzara, A.

2017-10-01

Direct experimental investigations of the low-energy electronic structure of the Na2IrO3 iridate insulator are sparse and draw two conflicting pictures. One relies on flat bands and a clear gap, the other involves dispersive states approaching the Fermi level, pointing to surface metallicity. Here, by a combination of angle-resolved photoemission, photoemission electron microscopy, and x-ray absorption, we show that the correct picture is more complex and involves an anomalous band, arising from charge transfer from Na atoms to Ir-derived states. Bulk quasiparticles do exist, but in one of the two possible surface terminations the charge transfer is smaller and they remain elusive.

Lithium and sodium adsorption properties of two-dimensional aluminum nitride

NASA Astrophysics Data System (ADS)

Sengupta, Amretashis

2018-09-01

In this work the lithiation and sodiation properties of 2-dimensional (2D) AlN sheets are studied from density functional theory (DFT) simulations. 2D AlN showed theoretical specific capacity of 500.8 and 385.3 mA h g-1, maximum open circuit voltage of 1.49 and 1.86 V and diffusion barriers 0.40 and 0.15 eV, for Li and Na adsorption respectively. The calculations show 2D AlN as a possible alternative as anode material in Li-ion and Na-ion batteries. Further the high specific capacity and small diffusion barriers for Na atoms can make 2D AlN useful in supercapacitors. The change in carrier transport properties due to Li/Na adsorption on monolayer AlN can also be useful in chemical/bio-sensors and nanoelectronics devices.

Synthesis of sodium polyhydrides at high pressures

DOE PAGES

Struzhkin, Viktor V.; Kim, Duck Young; Stavrou, Elissaios; ...

2016-07-28

Archetypal ionic NaH is the only known compound of sodium and hydrogen. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry have had only limited success in spite of several theoretical predictions. Here we report the first observation of the formation of polyhydrides of Na (NaH 3 and NaH 7) above 40 GPa and 2,000 K. Moreover, we combine synchrotron X-ray diffraction and Raman spectroscopy in a laser-heated diamond anvil cell and theoretical random structure searching, which both agree on the stable structures and compositions. Our results supportmore » the formation of multicenter bonding in a material with unusual stoichiometry. These results are applicable to the design of new energetic solids and high-temperature superconductors based on hydrogen-rich materials.« less

Leakage current analysis for dislocations in Na-flux GaN bulk single crystals by conductive atomic force microscopy

NASA Astrophysics Data System (ADS)

Hamachi, T.; Takeuchi, S.; Tohei, T.; Imanishi, M.; Imade, M.; Mori, Y.; Sakai, A.

2018-04-01

The mechanisms associated with electrical conduction through individual threading dislocations (TDs) in a Na-flux GaN crystal grown with a multipoint-seed-GaN technique were investigated by conductive atomic force microscopy (C-AFM). To focus on individual TDs, dislocation-related etch pits (DREPs) were formed on the Na-flux GaN surface by wet chemical etching, after which microscopic Pt electrodes were locally fabricated on the DREPs to form conformal contacts to the Na-flux GaN crystal, using electron beam assisted deposition. The C-AFM data clearly demonstrate that the leakage current flows through the individual TD sites. It is also evident that the leakage current and the electrical conduction mechanism vary significantly based on the area within the Na-flux GaN crystal where the TDs are formed. These regions include the c-growth sector (cGS) in which the GaN grows in the [0001 ] direction on top of the point-seed with a c-plane growth front, the facet-growth sector (FGS) in which the GaN grows with {10 1 ¯ 1 } facets on the side of the cGS, the boundary region between the cGS and FGS (BR), and the coalescence boundary region between FGSs (CBR). The local current-voltage (I-V) characteristics of the specimen demonstrate space charge limited current conduction and conduction related to band-like trap states associated with TDs in the FGS, BR, and CBR. A detailed analysis of the I-V data indicates that the electrical conduction through TDs in the cGS may proceed via the Poole-Frenkel emission mechanism.

A controllable molecular sieve for Na+ and K+ ions.

PubMed

Gong, Xiaojing; Li, Jichen; Xu, Ke; Wang, Jianfeng; Yang, Hui

2010-02-17

The selective rate of specific ion transport across nanoporous material is critical to biological and nanofluidic systems. Molecular sieves for ions can be achieved by steric and electrical effects. However, the radii of Na(+) and K(+) are quite similar; they both carry a positive charge, making them difficult to separate. Biological ionic channels contain precisely arranged arrays of amino acids that can efficiently recognize and guide the passage of K(+) or Na(+) across the cell membrane. However, the design of inorganic channels with novel recognition mechanisms that control the ionic selectivity remains a challenge. We present here a design for a controllable ion-selective nanopore (molecular sieve) based on a single-walled carbon nanotube with specially arranged carbonyl oxygen atoms modified inside the nanopore, which was inspired by the structure of potassium channels in membrane spanning proteins (e.g., KcsA). Our molecular dynamics simulations show that the remarkable selectivity is attributed to the hydration structure of Na(+) or K(+) confined in the nanochannels, which can be precisely tuned by different patterns of the carbonyl oxygen atoms. The results also suggest that a confined environment plays a dominant role in the selectivity process. These studies provide a better understanding of the mechanism of ionic selectivity in the KcsA channel and possible technical applications in nanotechnology and biotechnology, including serving as a laboratory-in-nanotube for special chemical interactions and as a high-efficiency nanodevice for purification or desalination of sea and brackish water.

A density functional study of second-row dicarbides C2X (X = Na-Cl) with carbon monosulfide molecule: molecular structure and bonding mechanism

NASA Astrophysics Data System (ADS)

Parida, Saroj K.; Sahu, Sridhar

2018-05-01

In present work, a systematic study regarding molecular structure, and bonding mechanism of carbon monosulfide (CS) on second-row dicarbides C2X with (X = Na-Cl) has been investigated within the framework of density functional theory (DFT). In presence of carbon monosulfide molecule, the structures of C2Na, C2Mg, C2Al, and C2Si are found be changed from cyclic to linear, whereas geometries of C2P, C2S, and C2Cl clusters are almost remain unchanged. Interestingly, the bare carbon monosulfide molecule is attached with carbon site of bare C2X clusters rather than the second-row elements (X = Na-Cl). Furthermore, the nature of bonding in C2XCS clusters has been studiedthrough Bader's topological analysis of the electron charge density distribution ρ(r), Laplacian ∇2 ρ(r) and total energy density H BCP at the bond critical points (BCPs) of the clusters within the framework of the atoms in molecules theory (AIM). In C2XCS clusters, electron density at the bond critical point ρ(r) > 0.30 a.u. with negative values of Laplacian ∇2 ρ(r) indicates shared-kind of interactions between both the carbon atoms of C2X and CS molecule. In addition, we also analyze IR spectra that could assist for the experimental detection.

Insights into stability, electronic properties, defect properties and Li ions migration of Na, Mg and Al-doped LiVPO4F for cathode materials of lithium ion batteries: A first-principles investigation

NASA Astrophysics Data System (ADS)

Lv, Xiaojun; Xu, Zhenming; Li, Jie; Chen, Jiangan; Liu, Qingsheng

2016-07-01

The effects of Na, Mg and Al doping on the structure, electronic property, defect property and Li ions migration of LiVPO4F were investigated by the first-principles method. Calculations show that the processes of forming Li0.875Na0.125VPO4F, α- and β-LiMg0.375V0.75PO4F, α- and β-LiAl0.125V0.875PO4F are all feasible. Na, Mg and Al doping significantly improve the electrical conductivity of LiVPO4F and simultaneously maintain their structural stability attributing to the reduction of band gaps through variations of V-3d spin up orbitals. Li vacancy defects of LiVPO4F are not ignorable, and vacancy defects with a lower activation energy for Li atom are far more likely to occur than Frenkel defects for Li and vacancy defects for other atoms. For pristine LiVPO4F, path D along [0.012 0 . 17 ̅ 0.572] direction is found to have the lowest activation energy of 0.418 eV, suggesting that anisotropic nature of Li ion conduction and LiVPO4F is a one-dimensional (1D)-ion conductor. The corresponding diffusion coefficient was estimated to be 2.82×10-9 cm2/s, which is in good agreement with those experimental values.

In situ observation of fluoride-ion-induced hydroxyapatite collagen detachment on bone fracture surfaces by atomic force microscopy

NASA Astrophysics Data System (ADS)

Kindt, J. H.; Thurner, P. J.; Lauer, M. E.; Bosma, B. L.; Schitter, G.; Fantner, G. E.; Izumi, M.; Weaver, J. C.; Morse, D. E.; Hansma, P. K.

2007-04-01

The topography of freshly fractured bovine and human bone surfaces was determined by the use of atomic force microscopy (AFM). Fracture surfaces from both kinds of samples exhibited complex landscapes formed by hydroxyapatite mineral platelets with lateral dimensions ranging from ~90 nm × 60 nm to ~20 nm × 20 nm. Novel AFM techniques were used to study these fracture surfaces during various chemical treatments. Significant topographical changes were observed following exposure to aqueous solutions of ethylenediaminetetraacetic acid (EDTA) or highly concentrated sodium fluoride (NaF). Both treatments resulted in the apparent loss of the hydroxyapatite mineral platelets on a timescale of a few seconds. Collagen fibrils situated beneath the overlying mineral platelets were clearly exposed and could be resolved with high spatial resolution in the acquired AFM images. Time-dependent mass loss experiments revealed that the applied agents (NaF or EDTA) had very different resulting effects. Despite the fact that the two treatments exhibited nearly identical results following examination by AFM, bulk bone samples treated with EDTA exhibited a ~70% mass loss after 72 h, whereas for the NaF-treated samples, the mass loss was only of the order of ~10%. These results support those obtained from previous mechanical testing experiments, suggesting that enhanced formation of superficial fluoroapatite dramatically weakens the protein-hydroxyapatite interfaces. Additionally, we discovered that treatment with aqueous solutions of NaF resulted in the effective extraction of noncollagenous proteins from bone powder.

Controlled evaluation of silver nanoparticle dissolution using atomic force microscopy.

PubMed

Kent, Ronald D; Vikesland, Peter J

2012-07-03

Incorporation of silver nanoparticles (AgNPs) into an increasing number of consumer products has led to concern over the potential ecological impacts of their unintended release to the environment. Dissolution is an important environmental transformation that affects the form and concentration of AgNPs in natural waters; however, studies on AgNP dissolution kinetics are complicated by nanoparticle aggregation. Herein, nanosphere lithography (NSL) was used to fabricate uniform arrays of AgNPs immobilized on glass substrates. Nanoparticle immobilization enabled controlled evaluation of AgNP dissolution in an air-saturated phosphate buffer (pH 7.0, 25 °C) under variable NaCl concentrations in the absence of aggregation. Atomic force microscopy (AFM) was used to monitor changes in particle morphology and dissolution. Over the first day of exposure to ≥10 mM NaCl, the in-plane AgNP shape changed from triangular to circular, the sidewalls steepened, the in-plane radius decreased by 5-11 nm, and the height increased by 6-12 nm. Subsequently, particle height and in-plane radius decreased at a constant rate over a 2-week period. Dissolution rates varied linearly from 0.4 to 2.2 nm/d over the 10-550 mM NaCl concentration range tested. NaCl-catalyzed dissolution of AgNPs may play an important role in AgNP fate in saline waters and biological media. This study demonstrates the utility of NSL and AFM for the direct investigation of unaggregated AgNP dissolution.

Structure and properties of microporous titanosilicate determined by first-principles calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ching, W.Y.; Xu, Y.; Gu, Z.

1996-12-01

The structure of EST-10, a member of synthetic microporous titanosilicates, was recently determined by an ingenious combination of experimental and simulational techniques. However, the locations of the alkali atoms in the framework remain elusive and its electronic structure is totally unknown. Based on first-principles local density calculations, the possible locations of the alkali atoms are identified and its electronic structure and bonding fully elucidated. ETS-10 is a semiconductor with a direct band gap of 2.33 eV. The Na atoms are likely to locate inside the seven-member ring pore adjacent to the one-dimensional Ti-O-Ti-O- chain. {copyright} {ital 1996 The American Physicalmore » Society.}« less

Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics.

PubMed

Erban, Radek

2016-02-01

Molecular dynamics (MD) simulations of ions (K + , Na + , Ca 2+ and Cl - ) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parametrized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.

Influence of Plasma Environment on K-Line Emission in Highly Ionized Iron Atoms Evaluated Using a Debye-Huckel Model

NASA Technical Reports Server (NTRS)

Deprince, J.; Fritzsche, S.; Kallman, T. R.; Palmeri, P.; Quinet, P.

2017-01-01

The influence of plasma environment on the atomic parameters associated with the K-vacancy states has been investigated theoretically for several iron ions. To do this, a time-averaged Debye-Huckel potential for both the electron-nucleus and electron-electron interactions has been considered in the framework of relativistic multiconfiguration Dirac-Fock computations. More particularly, the plasma screening effects on ionization potentials, K-thresholds, transition energies, and radiative rates have been estimated in the astrophysical context of accretion disks around black holes. In the present paper, we describe the behavior of those atomic parameters for Ne-, Na-, Ar-, and K-like iron ions.

Polarization-dependent photon switch in a one-dimensional coupled-resonator waveguide.

PubMed

Zhang, Zhe-Yong; Dong, Yu-Li; Zhang, Sheng-Li; Zhu, Shi-Qun

2013-09-09

Polarization-dependent photon switch is one of the most important ingredients in building future large-scale all-optical quantum network. We present a scheme for a single-photon switch in a one-dimensional coupled-resonator waveguide, where N(a) Λ-type three-level atoms are individually embedded in each of the resonator. By tuning the interaction between atom and field, we show that an initial incident photon with a certain polarization can be transformed into its orthogonal polarization state. Finally, we use the fidelity as a figure of merit and numerically evaluate the performance of our photon switch scheme in varieties of system parameters, such as number of atoms, energy detuning and dipole couplings.

Synthesis, structure and electrochemical properties of LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F fluoride-phosphate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fedotov, Stanislav S.; Skoltech Center for Electrochemical Energy Storage, Skolkovo Institute of Science and Technology, 143026 Moscow; Kuzovchikov, Sergey M.

2016-10-15

LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F fluoride-phosphate was synthesized via conventional solid-state and novel freeze-drying routes. The crystal structure was refined based on neutron powder diffraction (NPD) data and validated by electron diffraction (ED) and high-resolution transmission electron microscopy (HRTEM). The alkali ions are ordered in LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F and the transition metals jointly occupy the same crystallographic sites. The oxidation state and oxygen coordination environment of the Fe atoms were verified by {sup 57}Fe Mössbauer spectroscopy. Electrochemical tests of the LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F cathode material demonstrated a reversible activity of the Fe{sup 3+}/Fe{sup 2+} redox couple at the electrodemore » potential near 3.4 V and minor activity of the Co{sup 3+}/Co{sup 2+} redox couple over 5 V vs Li/Li{sup +}. The material exhibited the discharge capacity of more than 82% (theo.) regarding Fe{sup 3+}/Fe{sup 2+} in the 2.4÷4.6 V vs Li/Li{sup +} potential range. - Graphical abstract: The ball-polyhedral representation of the LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F crystal structure. The MO{sub 4}F{sub 2} units are depicted as blue octahedra, PO{sub 4} units as orange tetrahedra, sodium atoms are designated as yellow (Na1), lithium – red and brown (Li2, Li3 resp.), fluorine – green, oxygen – violet spheres. - Highlights: • Freeze-drying method was successfully applied to the synthesis of LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F. • The crystal structure of LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F was refined based on NPD and validated by ED and HRTEM. • LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F demonstrated a reversible Li de/intercalation in the 2.5÷4.6 V vs Li/Li{sup +} range.« less

Syntheses, crystal structures, and magnetic properties of the oxalato-bridged mixed-valence complexes (FeII(bpm)3]2[FeIII2(ox)5].8H2O and FeII(bpm)3Na(H2O)2Fe(ox)(3).4H2O (bpm = 2,2'-bipyrimidine).

PubMed

Armentano, D; De Munno, G; Faus, J; Lloret, F; Julve, M

2001-02-12

The preparation and crystal structures of two oxalato-bridged FeII-FeIII mixed-valence compounds, [FeII(bpm)3]2[FeIII2(ox)5].8H2O (1) and FeII(bpm)3Na(H2O)2FeIII(ox)(3).4H2O (2) (bpm = 2,2'-bipyrimidine; ox = oxalate dianion) are reported here. Complex 1 crystallizes in the triclinic system, space group P1, with a = 10.998(2) A, b = 13.073(3) A, c = 13.308(3) A, alpha = 101.95(2) degrees, beta = 109.20(2) degrees, gamma = 99.89(2) degrees, and Z = 1. Complex 2 crystallizes in the monoclinic system, space group P2(1)/c, with a = 12.609(2) A, b = 19.670(5) A, c = 15.843(3) A, beta = 99.46(1) degrees, and Z = 4. The structure of complex 1 consists of centrosymmetric oxalato-bridged dinuclear high-spin iron(III) [Fe2(ox)5]2- anions, tris-chelated low-spin iron(II) [Fe(bpm)3]2+ cations, and lattice water molecules. The iron atoms are hexacoordinated: six oxygen atoms (iron(III)) from two bidentate and one bisbidentate oxalato ligands and six nitrogen atoms (iron(II)) from three bidentate bpm groups. The Fe(III)-O(ox) and Fe(II)-N(bpm) bond distances vary in the ranges 1.967(3)-2.099(3) and 1.967(4)-1.995(3) A, respectively. The iron(III)-iron(III) separation across the bridging oxalato is 5.449(2) A, whereas the shortest intermolecular iron(III)-iron(II) distance is 6.841(2) A. The structure of complex 2 consists of neutral heterotrinuclear Fe(bpm)2Na(H2O)2Fe(ox)3 units and water molecules of crystallization. The tris-chelated low-spin iron(II) ([Fe(bpm)3]2+) and high-spin iron(III) ([Fe(ox)3]3-) entities act as bidentate ligands (through two bpm-nitrogen and two oxalato-oxygen atoms, respectively) toward the univalent sodium cation, yielding the trinuclear (bpm)2Fe(II)-bpm-Na(I)-ox-Fe(III)(ox)2 complex. Two cis-coordinated water molecules complete the distorted octahedral surrounding of the sodium atom. The ranges of the Fe(II)-N(bpm) and Fe(III)-O(ox) bond distances [1.968(6)-1.993(5) and 1.992(6)-2.024(6) A, respectively] compare well with those observed in 1. The Na-N(bpm) bond lengths (2.548(7) and 2.677(7) A) are longer than those of Na-O(ox) (2.514(7) and 2.380(7) A) and Na-O(water) (2.334(15) and 2.356(12) A). The intramolecular Fe(II)...Fe(III) separation is 6.763(2) A, whereas the shortest intermolecular Fe(II)...Fe(II) and Fe(III)...Fe(III) distances are 8.152(2) and 8.992(2) A, respectively. Magnetic susceptibility measurements in the temperature range 2.0-290 K for 1 reveal that the high-spin iron(III) ions are antiferromagnetically coupled (J = -6.6 cm-1, the Hamiltonian being defined as H = -JS1.S2). The magnitude of the antiferromagnetic coupling through the bridging oxalato in the magneto-structurally characterized family of formula [M2(ox)5](2m-10)+ (M = Fe(III) (1), Cr(III), and Ni(II)) is analyzed and discussed by means of a simple orbital model.

Eu 2+ –Eu 3+ valence transition in double, Eu-, and Na-doped PbSe from transport, magnetic, and electronic structure studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wiendlocha, Bartlomiej; Kim, SunPhil; Lee, Yeseul

The Eu atoms in Pb 1-xEu xSe have long been assumed to be divalent. We show that p-type doping of this magnetic semiconductor alloy with Na can modify the effective Eu valence: a mixed, Eu 2+–Eu 3+ state appears in Pb 1-x-yEu xNa ySe at particular values of y. Magnetization, carrier concentration, resistivity, and thermopower of Pb 1-x-yEu xNa ySe are reported for a number of samples with different x and y. A pronounced increase in thermopower at a given carrier concentration was identified and attributed to the presence of enhanced ionized impurity scattering. A strong decrease in the holemore » concentration is observed in Pb1-yNaySe when Eu is added to the system, which we attribute to a Eu 2+–Eu 3+ self-ionization process. This is evidenced by magnetization measurements, which reveal a significant reduction of the magnetic moment of Pb 1-xEu xSe upon alloying with Na. Further, a deviation of magnetization from a purely paramagnetic state, described by a Brillouin function, identifies antiferromagnetic interactions between the nearest-neighbor Eu atoms: a value of J ex/k B = -0.35 K was found for the exchange coupling parameter. The conclusion of a Eu 2+–Eu 3+ self-ionization process being in effect is supported further by the electronic structure calculations, which show that an instability of the 4f 7 configuration of the Eu 2+ ion appears with Na doping. In conclusion, schematically, it was found that the Eu 4f levels form states near enough to the Fermi energy that hole doping can lower the Fermi energy and trigger a reconfiguration of a 4f electronic shell.« less

Projectile n distributions following charge transfer of Ar+ and Na+ in a Na Rydberg target

NASA Astrophysics Data System (ADS)

MacAdam, K. B.; Gray, L. G.; Rolfes, R. G.

1990-11-01

The n distributions produced by charge transfer of Ar+ and Na+ ions in a target of Na(nl) Rydberg atoms were extensively measured at intermediate velocities. The 60-2100-eV ions bombarded a laser-excited atomic-beam target. The projectiles were neutralized by capture into Rydberg states of Ar and Na and were analyzed by field ionization in an inhomogeneous-field detector whose response over states and energies was carefully mapped. The choice of initially prepared Na states, 24d, 25s, 28d, 29s, 33d, and 34s, allowed a comparison of l=0 and >=2 targets at nearly equal binding energies over a range of reduced velocity v~=0.187 to 1.95. Capture populates m sublevels broadly, not merely m~=0. Overlapping contributions from adiabatic and diabatic modes of field ionization were accommodated in the analysis, which used a maximum-entropy-principle parametric form to fit the observed final-state distributions. The peak of the distributions, nmax, shifts upward from a value less than the initial state ni to a value one to three units higher than ni at v~ between 0.7 and 0.9 and ultimately shifts downward below ni as v~ is further increased. The distributions become significantly sharper where the maximum upward shift occurs. Two ratios were defined to express the widths of final-state distributions in relative terms, one measuring the spread of orbital kinetic energy and the other the spread of Bohr-orbit velocity. By these ratios a universal behavior over energies, states, and projectile species is observed, and small differences between l=0 and >=2 targets may be seen. A theoretical understanding of the present results, which span velocities where both molecular and perturbative theories are normally used, will require a quantal formulation that models the free-ranging response that is a hallmark of the high-quantum-number limit.

Eu 2+ –Eu 3+ valence transition in double, Eu-, and Na-doped PbSe from transport, magnetic, and electronic structure studies

DOE PAGES

Wiendlocha, Bartlomiej; Kim, SunPhil; Lee, Yeseul; ...

2017-03-27

The Eu atoms in Pb 1-xEu xSe have long been assumed to be divalent. We show that p-type doping of this magnetic semiconductor alloy with Na can modify the effective Eu valence: a mixed, Eu 2+–Eu 3+ state appears in Pb 1-x-yEu xNa ySe at particular values of y. Magnetization, carrier concentration, resistivity, and thermopower of Pb 1-x-yEu xNa ySe are reported for a number of samples with different x and y. A pronounced increase in thermopower at a given carrier concentration was identified and attributed to the presence of enhanced ionized impurity scattering. A strong decrease in the holemore » concentration is observed in Pb1-yNaySe when Eu is added to the system, which we attribute to a Eu 2+–Eu 3+ self-ionization process. This is evidenced by magnetization measurements, which reveal a significant reduction of the magnetic moment of Pb 1-xEu xSe upon alloying with Na. Further, a deviation of magnetization from a purely paramagnetic state, described by a Brillouin function, identifies antiferromagnetic interactions between the nearest-neighbor Eu atoms: a value of J ex/k B = -0.35 K was found for the exchange coupling parameter. The conclusion of a Eu 2+–Eu 3+ self-ionization process being in effect is supported further by the electronic structure calculations, which show that an instability of the 4f 7 configuration of the Eu 2+ ion appears with Na doping. In conclusion, schematically, it was found that the Eu 4f levels form states near enough to the Fermi energy that hole doping can lower the Fermi energy and trigger a reconfiguration of a 4f electronic shell.« less

Synthesis and crystal structures of nitratocobaltates Na2[Co(NO3)4], K2[Co(NO3)4], and Ag[Co(NO3)3] and potassium nitratonickelate K2[Ni(NO3)4

NASA Astrophysics Data System (ADS)

Morozov, I. V.; Fedorova, A. A.; Albov, D. V.; Kuznetsova, N. R.; Romanov, I. A.; Rybakov, V. B.; Troyanov, S. I.

2008-03-01

The cobalt(II) and nickel(II) nitrate complexes with an island structure (Na2[Co(NO3)4] ( I) and K2[Co(NO3)4] ( II)] and a chain structure [Ag[Co(NO3)3] ( III) and K2[Ni(NO3)4] ( IV)] are synthesized and investigated using X-ray diffraction. In the anionic complex [Co(NO3)4]2- of the crystal structure of compound I, the Co coordination polyhedron is a twisted tetragonal prism formed by the O atoms of four asymmetric bidentate nitrate groups. In the anion [Co(NO3)4]2- of the crystal structure of compound II, one of the four NO3 groups is monodentate and the other NO3 groups are bidentate (the coordination number of the cobalt atom is equal to seven, and the cobalt coordination polyhedron is a monocapped trigonal prism). The crystal structures of compounds III and IV contain infinite chains of the compositions [Co(NO3)2(NO3)2/2]- and [Ni(NO3)3(NO3)2/2]2-, respectively. In the crystal structure of compound III, seven oxygen atoms of one monodentate and three bidentate nitrate groups form a dodecahedron with an unoccupied vertex of the A type around the Co atom. In the crystal structure of compound IV, the octahedral polyhedron of the Ni atom is formed by five nitrate groups, one of which is terminal bidentate. The data on the structure of Co(II) coordination polyhedra in the known nitratocobaltates are generalized.

Reactions between NO/+/ and metal atoms using magnetically confined afterglows

NASA Technical Reports Server (NTRS)

Lo, H. H.; Clendenning, L. M.; Fite, W. L.

1977-01-01

A new method of studying thermal energy ion-neutral collision processes involving nongaseous neutral atoms is described. A long magnetic field produced by a solenoid in a vacuum chamber confines a thermal-energy plasma generated by photoionization of gas at very low pressure. As the plasma moves toward the end of the field, it is crossed by a metal atom beam. Ionic products of ion-atom reactions are trapped by the field and both the reactant and product ions move to the end of the magnetic field where they are detected by a quadrupole mass filter. The cross sections for charge transfer between NO(+) and Na, Mg, Ca, and Sr and that for rearrangement between NO(+) and Ca have been obtained. The charge-transfer reaction is found strongly dominant over the rearrangement reaction that forms metallic oxide ions.

Laser fluorescence studies of the chemical interactions of sodium species with sulfur bearing fuels

NASA Technical Reports Server (NTRS)

Steinberg, M.; Schofield, K.

1983-01-01

By using a large matrix of fuel rich and fuel lean H2/O2/N2 and fuel rich C2H2/O2/N2 flames, the behavior of sodium and its interactions with sulfur at high temperatures was extensively characterized. OH concentrations were measured for each flame using the previously validated laser induced fluorescence technique. Sodium atomic concentrations were obtained by the saturated laser fluorescence method. Measurements were made in the absence and presence of up to 2% sulfur. In oxygen rich systems sodium is depleted by NaO2 and NaOH formation. The relative amounts of each are controlled by the degree of nonequilibration of the flame radicals and by the temperature. The bond strength of NaO2 was established. For the first time, a complete understanding of the complex behavior of sodium in fuel lean H2/O2 flames has emerged and computer modeling has permitted various rate constants of Na, NaO2 and NaOH reactions to be approximately fixed.

A study on alkaline heat treated Mg-Ca alloy for the control of the biocorrosion rate.

PubMed

Gu, X N; Zheng, W; Cheng, Y; Zheng, Y F

2009-09-01

To reduce the biocorrosion rate by surface modification, Mg-Ca alloy (1.4wt.% Ca content) was soaked in three alkaline solutions (Na(2)HPO(4), Na(2)CO(3) and NaHCO(3)) for 24h, respectively, and subsequently heat treated at 773K for 12h. Scanning electron microscopy and energy-dispersive spectroscopy results revealed that magnesium oxide layers with the thickness of about 13, 9 and 26microm were formed on the surfaces of Mg-Ca alloy after the above different alkaline heat treatments. Atomic force microscopy showed that the surfaces of Mg-Ca alloy samples became rough after three alkaline heat treatments. The in vitro corrosion tests in simulated body fluid indicated that the corrosion rates of Mg-Ca alloy were effectively decreased after alkaline heat treatments, with the following sequence: NaHCO(3) heated

The initial stages of NaCl dissolution: Ion or ion pair solvation?

NASA Astrophysics Data System (ADS)

Klimes, Jiri; Michaelides, Angelos

2009-03-01

The interaction of water with rock salt (NaCl) is important in a wide variety of natural processes and human activities. A lot is known about NaCl dissolution at the macroscopic level but we do not yet have a detailed atomic scale picture of how salt crystals dissolve. Here we report an extensive series of density functional theory, forcefield and molecular dynamics studies of water clusters at flat and defective NaCl surfaces and NaCl clusters. The focus is on answering seemingly elementary questions such as how many water molecules are needed before it becomes favorable to extract an ion or a pair of ions from the crystal or the cluster. It turns out, however, that the answers to these questions are not so straightforward: below a certain number of water molecules (˜ 12) solvation of individual ions is less costly and above this number solvation of ion pairs is favored. These results reveal a hitherto unknown complexity in the NaCl dissolution process born out of a subtle interplay between water-water and water-ion interactions.

Crystal structure of the true Nasicon: Na/sub 3/Zr/sub 2/Si/sub 2/PO/sub 12/

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boilot, J.P.; Collin, G.; Colomban, P.

For the first time, the results of single crystal determination of the true Nasicon are given. The structure refinement yielded the following composition: Na/sub 3.09(8)/Zr/sub 2.01(1)/P/sub 0.91/Si/sub 2.09/O/sub 12/. Evidence of the total occupancy of the Zr octahedron is found, displaying that only the Si/P non-stoichiometry mechanism is present in the Nasicon crystal. For the two temperatures which have been investigated (R.T. and 623K), the structures are very close to that of the Nasicon analog: Na/sub 3/Sc/sub 2/P/sub 3/O/sub 12/. However the Si/P substitution prevents the sodium long range ordering even in the monoclinic low temperature phase and therefore themore » cross over to the rhombohedral symmetry only involves very small atomic displacements. For both structures, a new sodium position (mid-Na) is displayed in the conduction channel, intermediate between the usual Na(1) and Na(2) sites.« less

Na0.44MnO2 nanorods as a cathode material for Na-ion batteries

NASA Astrophysics Data System (ADS)

Avci, Sevda; Oz, Erdinc; Demirel, Serkan; Altin, Emine; Altin, Serdar; Bayri, Ali; Yakinci, Eyyuphan

2014-03-01

Lithium-ion batteries have dominated the rechargeable battery market because of their high energy and power capability. On the other hand, sodium is one of the more abundant elements on Earth unlike Li. Moreover, Na has similar chemical properties to Li, indicating that Na-ion batteries can be an alternative to Li counterparts. With that respect, we have synthesized Na0.44MnO2 nanorods as cathode materials for Na-ion batteries. We have investigated the effects of structural, electrical, and magnetic properties on battery performance. We report the synthesis conditions and growth mechanism of the nanorods. The structure and the morphology of the materials were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), and atomic force microscopy (AFM) techniques. Temperature dependent structural changes were determined via in situ X-ray diffraction and TG-DTA measurements showing structural changes above room temperature. This work is funded by The Scientific and Technological Research Council of Turkey with Grant No:112M487.

A fluorescent combinatorial logic gate with Na+, H+-enabled OR and H+-driven low-medium-high ternary logic functions.

PubMed

Spiteri, Jasmine M A; Mallia, Carl J; Scerri, Glenn J; Magri, David C

2017-12-06

A novel fluorescent molecular logic gate with a 'fluorophore-spacer 1 -receptor 1 -spacer 2 -receptor 2 ' format is demonstrated in 1 : 1 (v/v) methanol/water. The molecule consists of an anthracene fluorophore, and tertiary alkyl amine and N-(2-methoxyphenyl)aza-15-crown-5 ether receptors. In the presence of threshold concentrations of H + and Na + , the molecule switches 'on' as an AND logic gate with a fluorescence quantum yield of 0.21 with proton and sodium binding constants of log β H+ = 9.0 and log β Na+ = 3.2, respectively. At higher proton levels, protonation also occurs at the anilinic nitrogen atom ether with a log β H+ = 4.2, which allows for Na + , H + -enabled OR (OR + AND circuit) and H + -driven ternary logic functions. The reported molecule is compared and contrasted to classic anthracene-based Na + and H + logic gates. We propose that such logic-based molecules could be useful tools for probing the vicinity of Na + , H + antiporters in biological systems.

One-dimensional carbon-sulfur composite fibers for Na-S rechargeable batteries operating at room temperature.

PubMed

Hwang, Tae Hoon; Jung, Dae Soo; Kim, Joo-Seong; Kim, Byung Gon; Choi, Jang Wook

2013-09-11

Na-S batteries are one type of molten salt battery and have been used to support stationary energy storage systems for several decades. Despite their successful applications based on long cycle lives and low cost of raw materials, Na-S cells require high temperatures above 300 °C for their operations, limiting their propagation into a wide range of applications. Herein, we demonstrate that Na-S cells with solid state active materials can perform well even at room temperature when sulfur-containing carbon composites generated from a simple thermal reaction were used as sulfur positive electrodes. Furthermore, this structure turned out to be robust during repeated (de)sodiation for ~500 cycles and enabled extraordinarily high rate performance when one-dimensional morphology is adopted using scalable electrospinning processes. The current study suggests that solid-state Na-S cells with appropriate atomic configurations of sulfur active materials could cover diverse battery applications where cost of raw materials is critical.

Improvement in dehydrogenation of MXH4 where M = Na, Li and X = Al, B confined in CNTs: a DFT investigation

NASA Astrophysics Data System (ADS)

Meenakshi; Agnihotri, Deepak; Jeet, Kiran; Sharma, Hitesh

2016-11-01

Nanoconfinement improves dehydrogenation kinetics of complex metal hydrides. The present paper reports effect of confinement of MXH4, where M = Na, Li and X = Al, B inside carbon nanotubes (CNTs) (n, 0) n = 9-11 chirality and diameter of 7.47 Å, 7.87 Å, 8.73 Å, respectively, using Density Functional calculations. The MXH4 interacts strongly with the surface atoms of CNT (11, 0) and is found to be the smallest stable system for confinement of MXH4 clusters. The Hydrogen release energy (E Hre) of NaAlH4 decreases sharply by 68.3 % , w.r.t. pure NaAlH4 cluster when confined inside CNT(11, 0). Similarly, in CNT (11, 0) E Hre decreases by 38.1 % for LiAlH4, 12.7 % for NaBH4 and 19.1 % for LiBH4. Thus, resulting confinement had a profound effect in improving the energetics of complex metal hydride nanoparticles without catalyst.

Neutral Na in comets tails: a chemical story

NASA Astrophysics Data System (ADS)

Ellinger, Y.; Pauzat, F.; Mousis, O.; Guilbert-Lepoutre, A.; Leblanc, F.; Ali-Dib, M.; Doronin, M.; Zicler, E.; Doressoundiram, A.

2015-10-01

The origin of the neutral sodium comet tail discovered in comet Hale-Bopp in 1997 is still a matter of discussion. Here we propose a scenario which is based on chemical grounds. The starting point is the chemical trapping of the Na+ ion in the refractory material during the condensation phase of the protosolar nebula, followed by its incorporation in the building blocks of the comets parent bodies. In the next step, the Na+ ions are washed out of the refractory material by the water formed by the melting of the ice due to the heat released in the radioactive decay of short period elements. When the water freezes again, the Na+ ion looses its positive charge to evolve progressively toward a neutral atom when approaching the surface of the ice. As shown by high-level numerical simulations based on first principle periodic density functional theory (DFT) to describe the solid structure of the ice, it is a neutral Na that is ejected with the sublimation of the ice top layer.

Studies of rotationally inelastic collisions of NaK and NaCs with Ar and He perturbers

NASA Astrophysics Data System (ADS)

Jones, J.; Faust, C.; Richter, K.; Wolfe, C. M.; Ashman, S.; Malenda, R. F.; Weiser, P.; Carlus, S.; Fragale, A.; Hickman, A. P.; Huennekens, J.

2013-05-01

We report studies of rotationally inelastic collisions of Ar and He atoms with the molecules NaK and NaCs prepared in various ro-vibrational levels of the A1Σ+ electronic state. We use laser induced fluorescence (LIF) and polarization labeling (PL) spectroscopy in a pump-probe, two step excitation process. The pump excites the molecule to a ro-vibrational level (v , J) in the A state. The probe laser is scanned over transitions to the 31 Π state in NaK or the 53 Π state in NaCs. In addition to strong direct lines, we observe weak satellite lines that arise from collision-induced transitions of the A state level (v , J) to (v , J + ΔJ) . The ratio of intensities of the satellite line to the direct line in LIF and PL yields information about population and orientation transfer. Preliminary results show a strong propensity for collisions with ΔJ =even for NaK; the propensity is larger for He than for Ar. Collisions of NaCs with He show a similar propensity, but collisions of NaCs with Ar do not. Theoretical calculations are also underway. For He-NaK, we have completed potential surface calculations using GAMESS and coupled channel scattering calculations of rotational energy transfer and transfer of orientation. Work supported by NSF and XSEDE.

New acceptor-bridge-donor strategy for enhancing NLO response with long-range excess electron transfer from the NH2...M/M3O donor (M = Li, Na, K) to inside the electron hole cage C20F19 acceptor through the unusual σ chain bridge (CH2)4.

PubMed

Bai, Yang; Zhou, Zhong-Jun; Wang, Jia-Jun; Li, Ying; Wu, Di; Chen, Wei; Li, Zhi-Ru; Sun, Chia-Chung

2013-04-04

Using the strong electron hole cage C20F19 acceptor, the NH2...M/M3O (M = Li, Na, and K) complicated donors with excess electron, and the unusual σ chain (CH2)4 bridge, we construct a new kind of electride molecular salt e(-)@C20F19-(CH2)4-NH2...M(+)/M3O(+) (M = Li, Na, and K) with excess electron anion inside the hole cage (to be encapsulated excess electron-hole pair) serving as a new A-B-D strategy for enhancing nonlinear optical (NLO) response. An interesting push-pull mechanism of excess electron generation and its long-range transfer is exhibited. The excess electron is pushed out from the (super)alkali atom M/M3O by the lone pair of NH2 in the donor and further pulled inside the hole cage C20F19 acceptor through the efficient long σ chain (CH2)4 bridge. Owing to the long-range electron transfer, the new designed electride molecular salts with the excess electron-hole pair exhibit large NLO response. For the e(-)@C20F19-(CH2)4-NH2...Na(+), its large first hyperpolarizability (β0) reaches up to 9.5 × 10(6) au, which is about 2.4 × 10(4) times the 400 au for the relative e(-)@C20F20...Na(+) without the extended chain (CH2)4-NH2. It is shown that the new strategy is considerably efficient in enhancing the NLO response for the salts. In addition, the effects of different bridges and alkali atomic number on β0 are also exhibited. Further, three modulating factors are found for enhancing NLO response. They are the σ chain bridge, bridge-end group with lone pair, and (super)alkali atom. The new knowledge may be significant for designing new NLO materials and electronic devices with electrons inside the cages. They may also be the basis of establishing potential organic chemistry with electron-hole pair.

Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies.

PubMed

Nejati, K; Hosseinian, A; Bekhradnia, A; Vessally, E; Edjlali, L

2017-06-01

It has been recently indicated that the Li-ion batteries may be replaced by Na-ion batteries because of their low safety, high cost, and low-temperature performance, and lack of the Li mineral reserves. Here, using density functional theory calculations, we studied the potential application of B 12 N 12 nanoclusters as anode in Na-ion batteries. Our calculations indicate that the adsorption energy of Na + and Na are about -23.4 and -1.4kcal/mol, respectively, and the pristine BN cage to improve suffers from a low cell voltage (∼0.92V) as an anode in Na-ion batteries. We presented a strategy to increase the cell voltage and performance of Na-ion batteries. We showed that encapsulation of different halides (X=F - , Cl - , or Br - ) into BN cage significantly increases the cell voltage. By increasing the atomic number of X, the Gibbs free energy change of cell becomes more negative and the cell voltage is increased up to 3.93V. The results are discussed based on the structural, energetic, frontier molecular orbital, charge transfer and electronic properties and compared with the performance of other nanostructured anodes. Copyright © 2017 Elsevier Inc. All rights reserved.

The enhancement of neutral metal Na layer above thunderstorms

NASA Astrophysics Data System (ADS)

Yu, Bingkun; Xue, Xianghui; Lu, Gaopeng; Kuo, Chengling; Dou, Xiankang; Gao, Qi; Qie, Xiushu; Wu, Jianfei; Tang, Yihuan

2017-04-01

Na (sodium) exists as layers of atoms in the mesosphere/lower thermosphere (MLT) at altitudes between 80 and 105 km. It has lower ionization potential of 5.139 eV than atmospheric species, such as O2 (12.06 eV). Tropospheric thunderstorms affect the lower ionosphere and the ionospheric sporadic E (Es) at 100 km can also be influenced by lightning. The mechanism is expected to be associated with transient luminous events (TLE) as red sprites and gigantic jets at upper atmosphere. However, measurements of ionospheric electric fields of 20mV·m-1 above thunderstorms are less than estimated value (>48 0mV·m-1) to excite ionization in the lower ionosphere. We found an enhancement of Na layer above thunderstorms. The increase of Na density in the statistical result can be as much as 500 cm-3 and it will have an impact on ionospheric chemistry and modify the conductivity properties of the MLT region. The ionospheric observations made with two digisondes near the Na lidar, the thunderstorm model, ionosphere model, and Na chemistry model are all used to discuss the possible mechanisms responsible for the enhancement of Na layer after thunderstorms.

Isolation and reconstitution of iron- and manganese-containing superoxide dismutases from Bacteroides thetaiotaomicron.

PubMed Central

Pennington, C D; Gregory, E M

1986-01-01

Superoxide dismutase (SOD) from extracts of anaerobically maintained Bacteroides thetaiotaomicron was a dimer of equally sized 23,000-molecular-weight monomers joined noncovalently. A preparation with a specific activity of 1,200 U/mg contained 1.1 g-atom of Fe, 0.6 g-atom of Zn, and less than 0.05 g-atom of Mn per mol of dimer. The apoprotein, prepared by dialysis of iron-SOD in 5 M guanidinium chloride-20 mM 8-hydroxyquinoline, had no superoxide-scavenging activity when renatured without exogenous metal. Enzymatic activity was restored to the denatured apoprotein by dialysis against either 1 mM Fe(NH4)2 or 1 mM MnCl2 in 20 mM Tris (pH 7.0). The Fe-reconstituted enzyme and the native enzyme were inhibited approximately 50% by 0.2 mM NaN3, whereas the Mn-reconstituted enzyme was inhibited 60% by 10 mM NaN3. Aeration of the anaerobic cells resulted in a fourfold induction of an azide-resistant SOD. The enzyme (43,000 molecular weight) isolated from aerated cells was a dimer of equally sized subunits. The metal content was 1.0 g-atom of Mn, 0.55 g-atom of Fe, and 0.3 g-atom of Zn per mol of dimer. Enzymatic activity of the denatured apoprotein from this enzyme was also restored on addition of either iron or manganese. The constitutive Fe-SOD and the O2-induced Mn-SOD, tested alone and in combination, migrated identically on acrylamide gels, had similar amino acid compositions, and had alanine as the sole N-terminal amino acid. These data are consistent with the synthesis of a single apoprotein in either anaerobically maintained or oxygenated cells. We have observed a similar phenomenon with SOD from Bacteroides fragilis (E. M. Gregory, Arch. Biochem. Biophys. 238:83-89, 1985). PMID:3700336

High purity polyimide analysis by solid sampling graphite furnace atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

Santos, Rafael F.; Carvalho, Gabriel S.; Duarte, Fabio A.; Bolzan, Rodrigo C.; Flores, Erico M. M.

2017-03-01

In this work, Cr, Cu, Mn, Na and Ni were determined in high purity polyimides (99.5%) by solid sampling graphite furnace atomic absorption spectrometry (SS-GFAAS) using Zeeman effect background correction system with variable magnetic field, making possible the simultaneous measurement at high or low sensitivity. The following analytical parameters were evaluated: pyrolysis and atomization temperatures, feasibility of calibration with aqueous solution, linear calibration range, sample mass range and the use of chemical modifier. Calibration with aqueous standard solutions was feasible for all analytes. No under or overestimated results were observed and up to 10 mg sample could be introduced on the platform for the determination of Cr, Cu, Mn, Na and Ni. The relative standard deviation ranged from 3 to 20%. The limits of detection (LODs) achieved using the high sensitivity mode were as low as 7.0, 2.5, 1.7, 17 and 0.12 ng g- 1 for Cr, Cu, Mn, Na and Ni, respectively. No addition of chemical modifier was necessary, except for Mn determination where Pd was required. The accuracy was evaluated by analyte spike and by comparison of the results with those obtained by inductively coupled plasma optical emission spectrometry and inductively coupled plasma mass spectrometry after microwave-assisted digestion in a single reaction chamber system and also by neutron activation analysis. No difference among the results obtained by SS-GFAAS and those obtained by alternative analytical methods using independent techniques. SS-GFAAS method showed some advantages, such as the determination of metallic contaminants in high purity polyimides with practically no sample preparation, very low LODs, calibration with aqueous standards and determination in a wide range of concentration.

Reaction of N,N'-dimethylformamide and divalent viologen molecule to generate an organic dopant for molybdenum disulfide

NASA Astrophysics Data System (ADS)

Fukui, A.; Miura, K.; Ichimiya, H.; Tsurusaki, A.; Kariya, K.; Yoshimura, T.; Ashida, A.; Fujimura, N.; Kiriya, D.

2018-05-01

Tuning the carrier concentration is essential for semiconducting materials to apply optoelectronic devices. Molybdenum disulfide (MoS2) is a semiconducting material composed of atomically thin (˜0.7 nm thickness) layers. To dope thin MoS2, instead of using conventional atom/ion injection processes, a surface charge transfer method was successfully applied. In this study, we report a simple preparation method of a molecular dopant applicable to the doping process. The method follows a previous report for producing a molecular dopant, benzyl viologen (BV) which shows electron doping to MoS2. To prepare dopant BV molecules, a reduction process with a commercially available divalent BV by sodium borohydride (NaBH4) is required; however, the reaction requires a large consumption of NaBH4. NaBH4 drastically reacts with the solvent water itself. We found a reaction process of BV in an organic solvent, N,N'-dimethylformamide (DMF), by adding a small amount of water dissolving the divalent BV. The reaction is mild (at room temperature) and is autonomous once DMF comes into contact with the divalent BV aqueous solution. The reaction can be monitored with a UV-Vis spectrometer, and kinetic analysis indicates two reaction steps between divalent/monovalent/neutral viologen isomers. The product was soluble in toluene and did not dissolve in water, indicating it is similar to the reported dopant BV. The synthesized molecule was found to act as a dopant for MoS2 by applying a metal-oxide-semiconductor field-effect-transistor (MOSFET) structure. The process is a general method and applicable to other viologen-related dopants to tune the electronic structure of 2D materials to facilitate generating atomically thin devices.

Local Atomic Structure Deviation from Average Structure of Na0.5Bi0.5TiO3: Combined X-ray and Neutron Total Scattering Study

DTIC Science & Technology

2013-03-27

part of a new generation of ferroelectric materials used in a multitude of piezoelectric applications. This work examines the short and long range...2211 15. SUBJECT TERMS Na0.5Bi0.5TiO3, ferroelectric , structure, Rietveld, local structure Elena Aksel, Jennifer S. Forrester, Juan C. Nino, Katharine...a new generation of ferroelectric materials used in a multitude of piezoelectric applications. This work examines the short and long range structure

Quantification of Carbohydrates and Related Materials Using Sodium Ion Adducts Produced by Matrix-Assisted Laser Desorption Ionization

NASA Astrophysics Data System (ADS)

Ahn, Sung Hee; Park, Kyung Man; Moon, Jeong Hee; Lee, Seong Hoon; Kim, Myung Soo

2016-11-01

The utility of sodium ion adducts produced by matrix-assisted laser desorption ionization for the quantification of analytes with multiple oxygen atoms was evaluated. Uses of homogeneous solid samples and temperature control allowed the acquisition of reproducible spectra. The method resulted in a direct proportionality between the ion abundance ratio I([A + Na]+)/I([M + Na]+) and the analyte concentration, which could be used as a calibration curve. This was demonstrated for carbohydrates, glycans, and polyether diols with dynamic range exceeding three orders of magnitude.

Structural, Electronic and Vibrational Properties of Nax Si 136(0 < x < 24) Clathrates

NASA Astrophysics Data System (ADS)

Higgins, Craig; Nenghabi, Emmanuel; Myles, Charles; Biswas, Koushik; Beekman, Matt; Nolas, George

2011-03-01

CRAIG HIGGINS, EMMANUEL NENGHA BI† , CHARLES W. MYLES, Texas Tech U.; KOUSHIK BISWAS, Oak Ridge National Lab; MATT BEEKMAN, U. of Oregon; GEORGE S. NOLAS, U. of South Florida - Na x Si 136 is a Type II clathrate with important thermoelectric properties. It's face-centered cubic lattice contains polyhedral ``cages'' of silicon atoms with Na atom ``guests'' in the cages. This material is very interesting because powder X-ray diffraction experiments 1 for differing Na content x have shown that, for increasing x in the range 0

Estimation of interaction energy and contact stiffness in atomic-scale sliding on a model sodium chloride surface in ethanol.

PubMed

Agmon, Liron; Shahar, Itai; Yosufov, Danny; Pimentel, Carlos; Pina, Carlos M; Gnecco, Enrico; Berkovich, Ronen

2018-03-16

Friction force microscopy (FFM) in aqueous environments has recently proven to be a very effective method for lattice-resolution imaging of crystal surfaces. Here we demonstrate the use of ethanol for similar measurements on water-soluble materials. Lattice resolved frictional stick-slip traces of a cleaved NaCl(100) surface submerged in ethanol are compared with previous obtained FFM results in ultrahigh vacuum (UHV). We use the Prandtl-Tomlinson framework to estimate the amplitude of the corrugation potential and the contact stiffness. The surface potential amplitude scales with the applied normal loads are in good agreement with data obtained for NaCl measured under UHV conditions, but demonstrates deviations from the ideal periodic potential given by the Prandtl-Tomlinson model. An additional finding is that the use of ethanol allows us to explore higher load ranges without detectable evidence of surface wear. The contact stiffness does not vary significantly with the normal load up to 38 nN, while above it a sudden increase by almost one order of magnitude was observed. Comparing this to previous results suggests that considerable atom rearrangements may occur in the contact region, although the (100) surface structure is preserved by ethanol-assisted diffusion of Na and Cl ions.

Influence of Na+ and Mg2+ ions on RNA structures studied with molecular dynamics simulations.

PubMed

Fischer, Nina M; Polêto, Marcelo D; Steuer, Jakob; van der Spoel, David

2018-06-01

The structure of ribonucleic acid (RNA) polymers is strongly dependent on the presence of, in particular Mg2+ cations to stabilize structural features. Only in high-resolution X-ray crystallography structures can ions be identified reliably. Here, we perform molecular dynamics simulations of 24 RNA structures with varying ion concentrations. Twelve of the structures were helical and the others complex folded. The aim of the study is to predict ion positions but also to evaluate the impact of different types of ions (Na+ or Mg2+) and the ionic strength on structural stability and variations of RNA. As a general conclusion Mg2+ is found to conserve the experimental structure better than Na+ and, where experimental ion positions are available, they can be reproduced with reasonable accuracy. If a large surplus of ions is present the added electrostatic screening makes prediction of binding-sites less reproducible. Distinct differences in ion-binding between helical and complex folded structures are found. The strength of binding (ΔG‡ for breaking RNA atom-ion interactions) is found to differ between roughly 10 and 26 kJ/mol for the different RNA atoms. Differences in stability between helical and complex folded structures and of the influence of metal ions on either are discussed.

Comparative investigation of the solution species [U(CO3)5]6- and the crystal structure of Na6[U(CO3)5].12H2O.

PubMed

Hennig, Christoph; Ikeda-Ohno, Atsushi; Emmerling, Fanziska; Kraus, Werner; Bernhard, Gert

2010-04-21

The limiting U(IV) carbonate species in aqueous solution was investigated by comparing its structure parameters with those of the complex preserved in a crystal structure. The solution species prevails in aqueous solution of 0.05 M U(IV) and 1 M NaHCO(3) at pH 8.3. Single crystals of Na(6)[U(CO(3))(5)].12H(2)O were obtained directly from this mother solution. The U(IV) carbonate complex in the crystal structure was identified as a monomeric [U(CO(3))(5)](6-) anionic complex. The interatomic distances around the U(IV) coordination polyhedron show average distances of U-O = 2.461(8) A, U-C = 2.912(4) A and U-O(dist) = 4.164(6) A. U L(3)-edge EXAFS spectra were collected from the solid Na(6)[U(CO(3))(5)].12H(2)O and the corresponding solution. The first shell of the Fourier transforms (FTs) revealed, in both samples, a coordination of ten oxygen atoms at an average U-O distance of 2.45 +/- 0.02 A, the second shell originates from five carbon atoms with a U-C distance of 2.91 +/- 0.02 A, and the third shell was fit with single and multiple scattering paths of the distal oxygen at 4.17 +/- 0.02 A. These data indicate the identity of the [U(CO(3))(5)](6-) complex in solid and solution state. The high negative charge of the [U(CO(3))(5)](6-) anion is compensated by Na(+) cations. In solid state the Na(+) cations form a bridging network between the [U(CO(3))(5)](6-) units, while in liquid state the Na(+) cations seem to be located close to the anionic complex. The average metal-oxygen distances of the coordination polyhedron show a linear correlation to the radius contraction of the neighbouring actinide(IV) ions and indicate the equivalence of the [An(CO(3))(5)](6-) coordination within the series of thorium, uranium, neptunium and plutonium.

Chemical conversion of cisplatin and carboplatin with histidine in a model protein crystallized under sodium iodide conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tanley, Simon W. M.; Helliwell, John R., E-mail: john.helliwell@manchester.ac.uk

Crystals of HEWL with cisplatin and HEWL with carboplatin grown in sodium iodide conditions both show a partial chemical transformation of cisplatin or carboplatin to a transiodoplatin (PtI{sub 2}X{sub 2}) form. The binding is only at the N{sup δ} atom of His15. A further Pt species (PtI{sub 3}X) is also seen, in both cases bound in a crevice between symmetry-related protein molecules. Cisplatin and carboplatin are platinum anticancer agents that are used to treat a variety of cancers. Previous X-ray crystallographic studies of carboplatin binding to histidine in hen egg-white lysozyme (HEWL) showed a partial chemical conversion of carboplatin tomore » cisplatin owing to the high sodium chloride concentration used in the crystallization conditions. Also, the co-crystallization of HEWL with carboplatin in sodium bromide conditions resulted in the partial conversion of carboplatin to the transbromoplatin form, with a portion of the cyclobutanedicarboxylate (CBDC) moiety still present. The results of the co-crystallization of HEWL with cisplatin or carboplatin in sodium iodide conditions are now reported in order to determine whether the cisplatin and carboplatin converted to the iodo form, and whether this took place in a similar way to the partial conversion of carboplatin to cisplatin in NaCl conditions or to transbromoplatin in NaBr conditions as seen previously. It is reported here that a partial chemical transformation has taken place to a transplatin form for both ligands. The NaI-grown crystals belonged to the monoclinic space group P2{sub 1} with two molecules in the asymmetric unit. The chemically transformed cisplatin and carboplatin bind to both His15 residues, i.e. in each asymmetric unit. The binding is only at the N{sup δ} atom of His15. A third platinum species is also seen in both conditions bound in a crevice between symmetry-related molecules. Here, the platinum is bound to three I atoms identified based on their anomalous difference electron densities and their refined occupancies, with the fourth bound atom being a Cl atom (in the cisplatin case) or a portion of the CBDC moiety (in the carboplatin case)« less

Organic derivatives of tin (II/IV): Investigation of their structure

NASA Astrophysics Data System (ADS)

Szirtes, L.; Megyeri, J.; Kuzmann, E.; Beck, A.

2011-07-01

The structures of tin(II)-oxalate, tin(IV)Na-EDTA and tin(IV)Na 8-inositol hexaphosphate were investigated using XRD analysis. Samples were identified using the Mössbauer study, thermal analysis and FTIR spectrometry. The Mössbauer study determined two different oxidation states of tin atoms, and consequently two different tin surroundings in the end products. The tin oxalate was found to be orthorhombic with space group Pnma, a=9.2066(3) Å, b=9.7590(1) Å, c=13.1848(5) Å, V=1184.62 Å 3 and Z=8. SnNa-EDTA was found to be monoclinic with space group P2 1/c 1, a=10.7544(3) Å, b=10.1455(3) Å, c=16.5130(6) Å, β=98.59(2)°, V=1781.50(4) Å 3 and Z=4. Sn(C 6H 6Na 8O 24P 6) was found to be amorphous.

A Novel Coordination Polymer Constructed by Hetero-Metal Ions and 2,3-Pyridine Dicarboxylic Acid: Synthesis and Structure of [NiNa2(PDC)2(μ-H2O)(H2O)2] n

NASA Astrophysics Data System (ADS)

Dou, Ming-Yu; Lu, Jing

2017-12-01

A novel coordination polymer containing hetero-metal ions, [NiNa2(PDC)2(μ-H2O)(H2O)2] n , where PDC is 2,3-pyridine dicarboxylate ion, has been synthesized. In the structure, the PDC ligand chelates and bridges two Ni(II) and two Na(I) centers. Two kinds of metal centers are connected by μ4-PDC and μ2-H2O to form 2D coordination layers. Hydrogen bonds between coordination water molecules and carboxylate oxygen atoms further link these 2D coordination layers to form 3D supramolecular network.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grochola, A.; Kowalczyk, P.; Szczepkowski, J.

Comprehensive spectroscopic studies of hot and ultracold samples of NaCs molecules were combined to complete the investigation of the (3){Omega}=1 <- X {sup 1}{Sigma}{sup +} transition for the NaCs molecule. Polarization labeling, photoassociation, and pulsed laser depletion spectroscopy were used to collect data on rovibrational levels of the (3){Omega}=1 state [here described as the c {sup 3}{Sigma}{sup +} state in Hund's case (a) notation]. The highest observed level was v=72 located {approx}5 GHz below the atomic asymptote Na(3 {sup 2}S{sub 1/2}) + Cs(6 {sup 2}P{sub 3/2}). Approximately 1400 levels were used to construct the potential energy curve of the (3){Omega}=1more » state for the full range of interatomic distances.« less

The tert-butyl cation on zeolite Y: A theoretical and experimental study

NASA Astrophysics Data System (ADS)

Rosenbach, Nilton, Jr.; dos Santos, Alex P. A.; Franco, Marcelo; Mota, Claudio J. A.

2010-01-01

The structure and energy of the tert-butyl cation on zeolite Y were calculated at ONIOM(MP2(FULL)/6-31G( d, p):MNDO) level. The results indicated that the tert-butyl cation is a minimum and lies between 40 and 51 kJ mol -1 above in energy to the tert-butoxide, depending on the level of calculation. Both species are stabilized through hydrogen bonding interactions with the framework oxygen atoms. Experimental data of nucleophilic substitution of tert-butylchloride and bromide over NaY impregnated with NaCl or NaBr give additional support for the formation of the tert-butyl cation as a discrete intermediate on zeolite Y, in agreement with the calculations.

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy.

PubMed

Guo, Jing; You, Sifan; Wang, Zhichang; Peng, Jinbo; Ma, Runze; Jiang, Ying

2018-05-27

Water/solid interfaces are ubiquitous and play a key role in many environmental, biophysical, and technological processes. Resolving the internal structure and probing the hydrogen-bond (H-bond) dynamics of the water molecules adsorbed on solid surfaces are fundamental issues of water science, which remains a great challenge owing to the light mass and small size of hydrogen. Scanning tunneling microscopy (STM) is a promising tool for attacking these problems, thanks to its capabilities of sub-Ångström spatial resolution, single-bond vibrational sensitivity, and atomic/molecular manipulation. The designed experimental system consists of a Cl-terminated tip and a sample fabricated by dosing water molecules in situ onto the Au(111)-supported NaCl(001) surfaces. The insulating NaCl films electronically decouple the water from the metal substrates, so the intrinsic frontier orbitals of water molecules are preserved. The Cl-tip facilitates the manipulation of the single water molecules, as well as gating the orbitals of water to the proximity of Fermi level (EF) via tip-water coupling. This paper outlines the detailed methods of submolecular resolution imaging, molecular/atomic manipulation, and single-bond vibrational spectroscopy of interfacial water. These studies open up a new route for investigating the H-bonded systems at the atomic scale.

Low-temperature x-ray crystal structure analysis of the cage-structured compounds M Be13 (M =La,Sm, and U)

NASA Astrophysics Data System (ADS)

Hidaka, Hiroyuki; Nagata, Ryoma; Tabata, Chihiro; Shimizu, Yusei; Miura, Naoyuki; Yanagisawa, Tatsuya; Amitsuka, Hiroshi

2018-05-01

The beryllides M Be13 (M = rare earths and actinides) crystallize in a NaZn13-type cubic structure, which can be categorized as a cage-structured compound. In this study, powder x-ray diffraction measurements have been performed on LaBe13,SmBe13, and UBe13 in the temperature range between 7 and 300 K in order to investigate their crystallographic characteristics systematically. They keep the NaZn13-type cubic structure down to the lowest temperature. We estimated their Debye temperature to be 600-750 K from analyses of the temperature dependence of a lattice parameter, being in good agreement with the values reported previously. Rietveld refinements on the obtained powder patterns revealed that the M atom in the 8 a site is located in an almost ideal snub cube formed by 24 BeII atoms in the 96 i site, whose caged structure is unchanged even at the low temperatures. In addition, it is argued from the temperature variation of an isotropic mean-square displacement parameter that the M Be13 compounds commonly have a low-energy phonon mode, which can be described by a model assuming an Einstein oscillation of the M atom with a characteristic temperature of ˜160 K.

Determination of effective atomic number of biomedical samples using Gamma ray back-scattering

NASA Astrophysics Data System (ADS)

Singh, Inderjeet; Singh, Bhajan; Sandhu, B. S.; Sabharwal, Arvind D.

2018-05-01

The study of effective atomic number of biomedical sample has been carried out by using a non-destructive multiple back-scattering technique. Also radiation characterization method is used to compare the tissue equivalent material as human tissue. Response function of 3″ × 3″ NaI(Tl) scintillation detector is implemented on recorded pulse-height distribution to boost the counts under the photo-peak and help to reduce the uncertainty in the experimental result. Monte Carlo calculation for multiple back-scattered events supports the reported experimental work.

New double molybdate Na9Fe(MoO4)6: Synthesis, structure, properties

NASA Astrophysics Data System (ADS)

Savina, Aleksandra A.; Solodovnikov, Sergey F.; Basovich, Olga M.; Solodovnikova, Zoya A.; Belov, Dmitry A.; Pokholok, Konstantin V.; Gudkova, Irina A.; Stefanovich, Sergey Yu.; Lazoryak, Bogdan I.; Khaikina, Elena G.

2013-09-01

A new double molybdate Na9Fe(MoO4)6 was synthesized using solid state reactions and studied with X-ray powder diffraction, second harmonic generation (SHG) technique, differential scanning calorimetry, X-ray fluorescence analysis, Mössbauer and dielectric impedance spectroscopy. Single crystals of Na9Fe(MoO4)6 were obtained and its structure was solved (the space group R3¯, a=14.8264(2), c=19.2402(3) Å, V=3662.79(9) Å3, Z=6, R=0.0132). The structure is related to that of sodium ion conductor II-Na3Fe2(AsO4)3. The basic structure units are polyhedral clusters composed of central FeО6 octahedron sharing edges with three Na(1)О6 octahedra. The clusters share common vertices with bridging МоО4 tetrahedra to form an open 3D framework where the cavities are occupied by Na(2) and Na(3) atoms. The compound melts incongruently at 904.7±0.2 K. Arrhenius type temperature dependence of electric conductivity σ has been registered in solid state (σ=6.8×10-2 S сm-1 at 800 K), thus allowing considering Na9Fe(MoO4)6 as a new sodium ion conductor.

Sodium ion effect on silk fibroin conformation characterized by solid-state NMR and generalized 2D NMR NMR correlation

NASA Astrophysics Data System (ADS)

Ruan, Qing-Xia; Zhou, Ping

2008-07-01

In the present work, we investigated Na + ion effect on the silk fibroin (SF) conformation. Samples are Na +-involved regenerated silk fibroin films. 13C CP-MAS NMR demonstrates that as added [Na +] increases, partial silk fibroin conformation transit from helix-form to β-form at certain Na + ion concentration which is much higher than that in Bombyx mori silkworm gland. The generalized two-dimensional NMR-NMR correlation analysis reveals that silk fibroin undergoes several intermediate states during its conformation transition process as [Na +] increase. The appearance order of the intermediates is followed as: helix and/or random coil → helix-like → β-sheet-like → β-sheet, which is the same as that produced by pH decrease from 6.8 to 4.8 in the resultant regenerated silk fibroin films. The binding sites of Na + to silk fibroin might involve the carbonyl oxygen atom of certain amino acids sequence which could promote the formation of β-sheet conformation. Since the Na +sbnd O bond is weak, the ability of Na + inducing the secondary structure transition is weaker than those of Ca 2+, Cu 2+ and even K +. It is maybe a reason why the sodium content is much lower than potassium in the silkworm gland.

Atomic Layer Engineering of High-κ Ferroelectricity in 2D Perovskites.

PubMed

Li, Bao-Wen; Osada, Minoru; Kim, Yoon-Hyun; Ebina, Yasuo; Akatsuka, Kosho; Sasaki, Takayoshi

2017-08-09

Complex perovskite oxides offer tremendous potential for controlling their rich variety of electronic properties, including high-T C superconductivity, high-κ ferroelectricity, and quantum magnetism. Atomic-scale control of these intriguing properties in ultrathin perovskites is an important challenge for exploring new physics and device functionality at atomic dimensions. Here, we demonstrate atomic-scale engineering of dielectric responses using two-dimensional (2D) homologous perovskite nanosheets (Ca 2 Na m-3 Nb m O 3m+1 ; m = 3-6). In this homologous 2D material, the thickness of the perovskite layers can be incrementally controlled by changing m, and such atomic layer engineering enhances the high-κ dielectric response and local ferroelectric instability. The end member (m = 6) attains a high dielectric constant of ∼470, which is the highest among all known dielectrics in the ultrathin region (<10 nm). These results provide a new strategy for achieving high-κ ferroelectrics for use in ultrascaled high-density capacitors and post-graphene technology.

Electrochemical hydrogen storage alloys and batteries fabricated from Mg containing base alloys

DOEpatents

Ovshinsky, Stanford R.; Fetcenko, Michael A.

1996-01-01

An electrochemical hydrogen storage material comprising: (Base Alloy).sub.a M.sub.b where, Base Alloy is an alloy of Mg and Ni in a ratio of from about 1:2 to about 2:1, preferably 1:1; M represents at least one modifier element chosen from the group consisting of Co, Mn, Al, Fe, Cu, Mo, W, Cr, V, Ti, Zr, Sn, Th, Si, Zn, Li, Cd, Na, Pb, La, Mm, and Ca; b is greater than 0.5, preferably 2.5, atomic percent and less than 30 atomic percent; and a+b=100 atomic percent. Preferably, the at least one modifier is chosen from the group consisting of Co, Mn, Al, Fe, and Cu and the total mass of the at least one modifier element is less than 25 atomic percent of the final composition. Most preferably, the total mass of said at least one modifier element is less than 20 atomic percent of the final composition.

Construction of a Quantum Matter Synthesizer

NASA Astrophysics Data System (ADS)

Trisnadi, Jonathan; McDonald, Mickey; Chin, Cheng

2017-04-01

We report progress on the construction of a new platform to manipulate ultracold atoms. The ``Quantum Matter Synthesizer (QMS)'' will have the capability of deterministically preparing large 2D arrays of atoms with single site addressability. Cesium atoms are first transferred into a science cell (specially textured to reduce reflectance to 0.1% across a wide range of wavelengths and incident angles) via a moving 1D lattice, where they are loaded into a magic-wavelength, far-detuned 2D optical lattice. Two NA=0.8 microscope objectives surround the science cell from above and below. The lower objective will be used to project an array of optical tweezers created via a digital micromirror device (DMD) onto the atom-trapping plane, which will be used to rearrange atoms into a desired configuration after first taking a site-resolved fluorescence image of the initial atomic distribution with the upper objective. We provide updates on our magnetic-optical trap and Raman-sideband cooling performance, characterization of the resolution of our microscope objectives, and stability tests for the objective mounting structure.

Chemical and physical insight on the local properties of the phosphides XSiP2 (X = Be, Mg, Cd, Zn and Hg) under pressure: from first principles calculations

NASA Astrophysics Data System (ADS)

Ouahrani, Tarik

2013-09-01

Local properties of the XSiP2 (X = Be, Mg, Cd, Zn and Hg) compounds are revisited through the partition of static thermodynamic properties under pressure. We pay attention to the metallization that occurs when the investigated compounds undergo a phase transition from chalcopyrite to the NaCl structure. Electron localization function analysis shows that the local valence basin attractors values decrease as a function of pressure. As the pressure increases, the tetragonal distortion ( c/ a) diminishes while the degree of ionicity enhances. In addition, by means of atom in molecule approach, atomic-like local compressibility and pressures are analyzed. We found that the basins volumes of the investigated compounds in the NaCl phase have lower compressibilities than those in the chalcopyrite phase. According to the predicted core-valence basins, the phosphorus cation is found to be the more affected by the hydrostatic pressure.

Observation of Resonant Effects in Ultracold Collisions between Heteronuclear Feshbach Molecules

NASA Astrophysics Data System (ADS)

Ye, Xin; Wang, Fudong; Zhu, Bing; Guo, Mingyang; Lu, Bo; Wang, Dajun

2016-05-01

Magnetic field dependent dimer-dimer collisional losses are studied with ultracold 23 Na87 Rb Feshbach molecules. By ramping the magnetic field across the 347.8 G inter-species Feshbach resonance and removing residual atoms with a magnetic field gradient, ~ 8000 pure NaRb Feshbach molecules with a temperature below 1 μK are produced. By holding the pure molecule sample in a crossed optical dipole trap and measuring the time-dependent loss curves under different magnetic fields near the Feshbach resonance, the dimer-dimer loss rates with respect to the atomic scattering length a are mapped out. We observe a resonant feature at around a = 600a0 and a rising tail at above a = 1600a0 . This behavior resembles previous theoretical works on homonuclear Feshbach molecule, where resonant effects between dimer-dimer collisions tied to tetramer bound states were predicted. Our work shows the possibility of exploring four-body physics within a heteronuclear system. We are supported by Hong Kong RGC General Research Fund no. CUHK403813.

Methyl oleate as matrix simulacrum for the simultaneous determination of metals in biodiesel samples by flame atomic emission spectroscopy.

PubMed

Cerai Ferreira, Conny; Malta Costa, Letícia; Sanches Barbeira, Paulo Jorge

2015-06-01

A measurement procedure for direct and simultaneous quantification of Na, K and Ca in biodiesel by flame atomic emission spectroscopy (FAES) was developed. A lab-made device was constructed by coupling a nebulizer/combustion system from a commercial photometer to a continuous emission detector in a spectral range of 255 to 862 nm. Instrumental optimizations were carried out evaluating the most important variables, such as gas flow rates and sample introduction temperature, indicating that a temperature of 50°C enhances the analytical signals and assures good precision. The direct analysis method was properly validated and presented limits of quantification of 0.09, 0.07 and 0.43 μg kg(-1) for Na, K and Ca, respectively. Accuracy of the proposed procedure was checked by comparing the results with those obtained by the standard procedure described in ABNT NBR 15556 and the standard addition method. Copyright © 2015 Elsevier B.V. All rights reserved.

[Determination of soil exchangeable base cations by using atomic absorption spectrophotometer and extraction with ammonium acetate].

PubMed

Zhang, Yu-ge; Xiao, Min; Dong, Yi-hua; Jiang, Yong

2012-08-01

A method to determine soil exchangeable calcium (Ca), magnesium (Mg), potassium (K), and sodium (Na) by using atomic absorption spectrophotometer (AAS) and extraction with ammonium acetate was developed. Results showed that the accuracy of exchangeable base cation data with AAS method fits well with the national standard referential soil data. The relative errors for parallel samples of exchangeable Ca and Mg with 66 pair samples ranged from 0.02%-3.14% and 0.06%-4.06%, and averaged to be 1.22% and 1.25%, respectively. The relative errors for exchangeable K and Na with AAS and flame photometer (FP) ranged from 0.06%-8.39% and 0.06-1.54, and averaged to be 3.72% and 0.56%, respectively. A case study showed that the determination method for exchangeable base cations by using AAS was proven to be reliable and trustable, which could reflect the real situation of soil cation exchange properties in farmlands.

2D Electrides as Promising Anode Materials for Na-Ion Batteries from First-Principles Study.

PubMed

Hu, Junping; Xu, Bo; Yang, Shengyuan A; Guan, Shan; Ouyang, Chuying; Yao, Yugui

2015-11-04

Searching for suitable anodes with good performance is a key challenge for rechargeable Na-ion batteries (NIBs). Using the first-principles method, we predict that 2D nitrogen electride materials can be served as anode materials for NIBs. Particularly, we show that Ca2N meets almost all the requirements of a good NIB anode. Each formula unit of a monolayer Ca2N sheet can absorb up to four Na atoms, corresponding to a theoretical specific capacity of 1138 mAh·g(-1). The metallic character for both pristine Ca2N and its Na intercalated state NaxCa2N ensures good electronic conduction. Na diffusion along the 2D monolayer plane can be very fast even at room temperature, with a Na migration energy barrier as small as 0.084 eV. These properties are key to the excellent rate performance of an anode material. The average open-circuit voltage is calculated to be 0.18 V vs Na/Na(+) for the chemical stoichiometry of Na2Ca2N and 0.09 V for Na4Ca2N. The relatively low average open-circuit voltage is beneficial to the overall voltage of the cell. In addition, the 2D monolayers have very small lattice change upon Na intercalation, which ensures a good cycling stability. All these results demonstrate that the Ca2N monolayer could be an excellent anode material for NIBs.

Atomic Decay Data for Modeling K Lines of Iron Peak and Light Odd-Z Elements*

NASA Technical Reports Server (NTRS)

Palmeri, P.; Quinet, P.; Mendoza, C.; Bautista, M. A.; Garcia, J.; Witthoeft, M. C.; Kallman, T. R.

2012-01-01

Complete data sets of level energies, transition wavelengths, A-values, radiative and Auger widths and fluorescence yields for K-vacancy levels of the F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu and Zn isonuclear sequences have been computed by a Hartree-Fock method that includes relativistic corrections as implemented in Cowan's atomic structure computer suite. The atomic parameters for more than 3 million fine-structure K lines have been determined. Ions with electron number N greater than 9 are treated for the first time, and detailed comparisons with available measurements and theoretical data for ions with N less than or equal to 9 are carried out in order to estimate reliable accuracy ratings.

[Effect of NaHCO3 stress on uptake and transportation of Na+, K+ and Ca2+ in three shrub species].

PubMed

Mao, Gui-Lian; Li, Guo-Qi; Xu, Xing; Zhang, Xin-Xue

2014-03-01

We detected absorption and transportation of ions in the leaves of Atriplex nummularia, Atriplex canescens and Lycium barbarum under NaHCO3 stress (300 mmol x L(-1)) by using atomic absorption spectrophotometry and non-invasive ion flux measurement. The results showed that leaves of the A. nummularia, A. canescens and L. barbarum exhibited a high capacity to induce the Na+ accumulation when compared with that of control. The higher the concentration of NaHCO3 treatment, the more Na+ accumulated in the leaves of the three plants under experimental condition. L. barbarum showed a higher Na+ efflux in the mesophyll cells, whereas A. nummularia and A. canescens showed a relative lower efflux. A lower K+ content and a higher Na+/K+ ratio were detected in leaves of A. nummularia and L. barbarum. However, a higher K+ content and a lower Na+/K+ ratio were seen in leaves of A. canescens. Due to induction of Ca2+ efflux under the NaHCO3 treatment, a lower Ca2+ content and a higher Na+/Ca2+ ratio were observed in L. barbarum. On the contrary, a higher Ca2+ influx was observed in A. nummularia and A. canescens. These results suggested that the three shrubs species had different Na+ segmentation strategies. The accumulation of Na+ inhibited Ca2+ absorption in leaves of L. barbarum, while in the A. nummularia and A. canescens, Ca2+ influx induced [Ca2+]cyt which preserved a less-depolarized PM and then inhibited K efflux. The maintaining of cellular K+/Na+ homeostasis in A. nummularia and A. canescens might be achieved by the induction of [Ca2+]cyt under the NaHCO3 treatment.

Alkali (Li, K and Na) and alkali-earth (Be, Ca and Mg) adatoms on SiC single layer

NASA Astrophysics Data System (ADS)

Baierle, Rogério J.; Rupp, Caroline J.; Anversa, Jonas

2018-03-01

First-principles calculations within the density functional theory (DFT) have been addressed to study the energetic stability, and electronic properties of alkali and alkali-earth atoms adsorbed on a silicon carbide (SiC) single layer. We observe that all atoms are most stable (higher binding energy) on the top of a Si atom, which moves out of the plane (in the opposite direction to the adsorbed atom). Alkali atoms adsorbed give raise to two spin unpaired electronic levels inside the band gap leading the SiC single layer to exhibit n-type semiconductor properties. For alkaline atoms adsorbed there is a deep occupied spin paired electronic level inside the band gap. These finding suggest that the adsorption of alkaline and alkali-earth atoms on SiC layer is a powerful feature to functionalize two dimensional SiC structures, which can be used to produce new electronic, magnetic and optical devices as well for hydrogen and oxygen evolution reaction (HER and OER, respectively). Furthermore, we observe that the adsorption of H2 is ruled by dispersive forces (van der Waals interactions) while the O2 molecule is strongly adsorbed on the functionalized system.

Microsecond Molecular Dynamics Simulations of Lipid Mixing

PubMed Central

2015-01-01

Molecular dynamics (MD) simulations of membranes are often hindered by the slow lateral diffusion of lipids and the limited time scale of MD. In order to study the dynamics of mixing and characterize the lateral distribution of lipids in converged mixtures, we report microsecond-long all-atom MD simulations performed on the special-purpose machine Anton. Two types of mixed bilayers, POPE:POPG (3:1) and POPC:cholesterol (2:1), as well as a pure POPC bilayer, were each simulated for up to 2 μs. These simulations show that POPE:POPG and POPC:cholesterol are each fully miscible at the simulated conditions, with the final states of the mixed bilayers similar to a random mixture. By simulating three POPE:POPG bilayers at different NaCl concentrations (0, 0.15, and 1 M), we also examined the effect of salt concentration on lipid mixing. While an increase in NaCl concentration is shown to affect the area per lipid, tail order, and lipid lateral diffusion, the final states of mixing remain unaltered, which is explained by the largely uniform increase in Na+ ions around POPE and POPG. Direct measurement of water permeation reveals that the POPE:POPG bilayer with 1 M NaCl has reduced water permeability compared with those at zero or low salt concentration. Our calculations provide a benchmark to estimate the convergence time scale of all-atom MD simulations of lipid mixing. Additionally, equilibrated structures of POPE:POPG and POPC:cholesterol, which are frequently used to mimic bacterial and mammalian membranes, respectively, can be used as starting points of simulations involving these membranes. PMID:25237736

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tang, Wan Si; Dimitrievska, Mirjana; Stavila, Vitalie

The salt compounds NaB 11H 14, Na-7-CB10H13, Li-7-CB 10H 13, Na-7,8-C 2B 9H 12, and Na-7,9-C 2B 9H 12 all contain geometrically similar, monocharged, nido-undeca(carba)borate anions (i.e., truncated icosohedral-shaped clusters constructed of only 11 instead of 12 {B-H} + {C-H} vertices and an additional number of compensating bridging and/or terminal H atoms). We used first-principles calculations, X-ray powder diffraction, differential scanning calorimetry, neutron vibrational spectroscopy, neutron elastic-scattering fixed-window scans, quasielastic neutron scattering, and electrochemical impedance measurements to investigate their structures, bonding potentials, phase-transition behaviors, anion orientational mobilities, and ionic conductivities compared to those of their closo-poly(carba)borate cousins. All exhibited order-disordermore » phase transitions somewhere between room temperature and 375 K. All disordered phases appear to possess highly reorientationally mobile anions (> ~10 10 jumps s -1 above 300 K) and cation-vacancy-rich, close-packed or body-center-cubic-packed structures [like previously investigated closo-poly(carba)borates]. Moreover, all disordered phases display superionic conductivities but with generally somewhat lower values compared to those for the related sodium and lithium salts with similar monocharged 1-CB 9H 10- and CB 11H 12- closo-carbaborate anions. This study significantly expands the known toolkit of solid-state, poly(carba)borate-based salts capable of superionic conductivities and provides valuable insights into the effect of crystal lattice, unit cell volume, number of carbon atoms incorporated into the anion, and charge polarization on ionic conductivity.« less

Isotropic Inelastic Collisions in a Multiterm Atom with Hyperfine Structure

NASA Astrophysics Data System (ADS)

Belluzzi, Luca; Landi Degl'Innocenti, Egidio; Trujillo Bueno, Javier

2015-10-01

A correct modeling of the scattering polarization profiles observed in some spectral lines of diagnostic interest, the sodium doublet being one of the most important examples, requires taking hyperfine structure (HFS) and quantum interference between different J-levels into account. An atomic model suitable for taking these physical ingredients into account is the so-called multiterm atom with HFS. In this work, we introduce and study the transfer and relaxation rates due to isotropic inelastic collisions with electrons, which enter the statistical equilibrium equations (SEE) for the atomic density matrix of this atomic model. Under the hypothesis that the electron-atom interaction is described by a dipolar operator, we provide useful relations between the rates describing the transfer and relaxation of quantum interference between different levels (whose numerical values are in most cases unknown) and the usual rates for the atomic level populations, for which experimental data and/or approximate theoretical expressions are generally available. For the particular case of a two-term atom with HFS, we present an analytical solution of the SEE for the spherical statistical tensors of the upper term, including both radiative and collisional processes, and we derive the expression of the emission coefficient in the four Stokes parameters. Finally, an illustrative application to the Na i D1 and D2 lines is presented.

Reorganization energy upon charging a single molecule on an insulator measured by atomic force microscopy

NASA Astrophysics Data System (ADS)

Fatayer, Shadi; Schuler, Bruno; Steurer, Wolfram; Scivetti, Ivan; Repp, Jascha; Gross, Leo; Persson, Mats; Meyer, Gerhard

2018-05-01

Intermolecular single-electron transfer on electrically insulating films is a key process in molecular electronics1-4 and an important example of a redox reaction5,6. Electron-transfer rates in molecular systems depend on a few fundamental parameters, such as interadsorbate distance, temperature and, in particular, the Marcus reorganization energy7. This crucial parameter is the energy gain that results from the distortion of the equilibrium nuclear geometry in the molecule and its environment on charging8,9. The substrate, especially ionic films10, can have an important influence on the reorganization energy11,12. Reorganization energies are measured in electrochemistry13 as well as with optical14,15 and photoemission spectroscopies16,17, but not at the single-molecule limit and nor on insulating surfaces. Atomic force microscopy (AFM), with single-charge sensitivity18-22, atomic-scale spatial resolution20 and operable on insulating films, overcomes these challenges. Here, we investigate redox reactions of single naphthalocyanine (NPc) molecules on multilayered NaCl films. Employing the atomic force microscope as an ultralow current meter allows us to measure the differential conductance related to transitions between two charge states in both directions. Thereby, the reorganization energy of NPc on NaCl is determined as (0.8 ± 0.2) eV, and density functional theory (DFT) calculations provide the atomistic picture of the nuclear relaxations on charging. Our approach presents a route to perform tunnelling spectroscopy of single adsorbates on insulating substrates and provides insight into single-electron intermolecular transport.

Alkali aluminosilicate melts and glasses: structuring at the middle range order of amorphous matter

NASA Astrophysics Data System (ADS)

Le Losq, C.; neuville, D. R.

2012-12-01

Rheological properties of silicate melts govern both magma ascension from the mantle to the surface of the earth and volcanological eruptions styles and behaviours. It is well known that several parameters impact strongly these properties, such as for instance the temperature, pressure, chemical composition and volatiles concentration, finally influencing eruptive behaviour of volcanoes. In this work, we will focus on the Na2O-K2O-Al2O3-SiO2 system, which is of a prime importance because it deals with a non-negligible part of natural melts, like for instance the Vesuvius (Italy) or Erebus (Antartica) magmas. In an oncoming paper in Chemical Geology (Le Losq and Neuville, 2012), we have communicated results of the study of mixing Na-K in tectosilicate melts containing a high concentration of silica (≥75mol%). In the present communication, we will enlarge this first point of view to tectosilicate melts presenting a lower silica concentration. We will first present our viscosity data, and then the Adam and Gibbs theory that allows theoretically modelling Na-K mixing in aluminosilicate melts by using the so-called "mixed alkali effect". On the basis of the rheological results, the Na-K mixing cannot be explained with the ideal "mixed alkali effect", which involves random exchange of Na-K cationic pairs. To go further and as rheological properties are directly linked with structural properties, we will present our first results obtained by Raman and NMR spectroscopy. These last ones provide important structural pieces of information on the polymerization state of glasses and melts, and also on the environment of tetrahedrally coordinated cations. Rheological and structural results all highlight that Na and K are not randomly distributed in aluminosilicate glasses and melts networks. Na melts present a network with some channels and a non-random distribution of Al and Si. K networks are different. They also present a non-random distribution of Al and Si, but in two sub-networks: one is rich in Si and fully polymerized, the other is richer in Al and K. The size of K+ ions combined to the charge-balancing needs of Al3+ ions determine this structuring of potassium melts. Mixing Na and K melts thus returns to mix two different networks: one composed of Na-Al-Si-O atoms and another of K-Al-Si-O atoms. This impact melts properties, inducing complicated and non-linear effects.

Molecular Friction-Induced Electroosmotic Phenomena in Thin Neutral Nanotubes.

PubMed

Vuković, Lela; Vokac, Elizabeth; Král, Petr

2014-06-19

We reveal by classical molecular dynamics simulations electroosmotic flows in thin neutral carbon (CNT) and boron nitride (BNT) nanotubes filled with ionic solutions of hydrated monovalent atomic ions. We observe that in (12,12) BNTs filled with single ions in an electric field, the net water velocity increases in the order of Na(+) < K(+) < Cl(-), showing that different ions have different power to drag water in thin nanotubes. However, the effect gradually disappears in wider nanotubes. In (12,12) BNTs containing neutral ionic solutions in electric fields, we observe net water velocities going in the direction of Na(+) for (Na(+), Cl(-)) and in the direction of Cl(-) for (K(+), Cl(-)). We hypothesize that the electroosmotic flows are caused by different strengths of friction between ions with different hydration shells and the nanotube walls.

Crossed beam (E--VRT) energy transfer experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hertel, I.V.; Hofmann, H.; Rost, K.A.

A molecular crossed beam apparatus which has been developed to perform electronic-to-vibrational, rotational, translational (E--V,R,T) energy transfer studies is described. Its capabilities are illustrated on the basis of a number of energy transfer spectra obtained for collision systems of the type Na*+Mol(..nu..,j) ..-->..Na+Mol (..nu..',j') where Na* represents a laser excited sodium atom and Mol a diatomic or polyatomic molecule. Because of the lack of reliable dynamic theories on quenching processes, statistical approaches such as the ''linearly forced harmonic oscillator'' and ''prior distributions'' have been used to model the experimental spectra. The agreement is found to be satisfactory, so even suchmore » simple statistics may be useful to describe (E--V,R,T) energy transfer processes in collision systems with small molecules.« less

Halohydrination of epoxy resins using sodium halides as cationizing agents in MALDI-MS and DIOS-MS.

PubMed

Watanabe, Takehiro; Kawasaki, Hideya; Kimoto, Takashi; Arakawa, Ryuichi

2008-12-01

Halohydrination of epoxy resins using sodium halides as cationizing agents in matrix-assisted laser desorption/ionization (MALDI) and desorption ionization on porous silicon mass spectrometry (DIOS-MS) were investigated. Different mass spectra were observed when NaClO(4) and NaI were used as the cationizing agents at the highest concentration of 10.0 mM, which is much higher than that normally used in MALDI-MS. MALDI mass spectra of epoxy resins using NaI revealed iodohydrination to occur as epoxy functions of the polymers. The halohydrination also occurred using NaBr, but not NaCl, due to the differences in their nucleophilicities. On the basis of the results of experiments using deuterated CD(3)OD as the solvent, the hydrogen atom source was probably ambient water or residual solvent, rather than being derived from matrices. Halohydrination also occurred with DIOS-MS in which no organic matrix was used; in addition, reduction of epoxy functions was observed with DIOS. NaI is a useful cationizing agent for changing the chemical form of epoxy resins due to iodohydrination and, thus, for identifying the presence of epoxy functions. Copyright (c) 2008 John Wiley & Sons, Ltd.

Geometric and electronic structures of silicon-sodium binary clusters. I. Ionization energy of SinNam

NASA Astrophysics Data System (ADS)

Kishi, Reiko; Iwata, Suehiro; Nakajima, Atsushi; Kaya, Koji

1997-08-01

Sodium doped silicon clusters (SinNam; 1⩽n⩽14, 1⩽m⩽5) produced by two types of laser vaporization were studied. The adsorption of Na atoms on the Sin clusters leads the substantial lowering of the ionization energy, Ei, of SinNam clusters. Their reactivity toward NO molecules was measured with a fast flow reactor, and the anticorrelation between the Eis and the reactivity was clearly observed; species having low Ei exhibit high reactivity and vice versa. Moreover, the clear parallelism between the Eis of SinNa and the EAs of Sin is found. This is consistent with the fact that the structure of SinNa clusters keeps the frame of the corresponding Sin cluster unchanged and that the electronic structure of SinNa is similar to that of the corresponding negative ion Sin-. In addition to the experimental studies, the geometries, adsorption energies, and vertical ionization energies of SinNa (n=1-7) were investigated with ab initio MO calculations including electron correlation; The Møller-Plesset perturbation theory was used and the configuration interaction (CI) calculation was carried out, particularly for a diatomic molecule, SiNa.

Bismuth-Indium-Sodium two-dimensional compounds on Si(111) surface

NASA Astrophysics Data System (ADS)

Denisov, N. V.; Alekseev, A. A.; Utas, O. A.; Azatyan, S. G.; Zotov, A. V.; Saranin, A. A.

2017-12-01

Using scanning tunneling microscopy (STM) observations, it has been found that room temperature (RT) deposition of Na onto the (Bi,In)/Si(111) surfaces, namely the 2 × 2 and √7 × √7, induces formation of a joint bismuth-indium-sodium structure without changing of the initial periodicity. For the 2 × 2-(Bi,In), Na atoms ;conceal; defects and domain boundaries, while the √7 × √7-(Bi,In) is reconstructed into the new Si(111)√7 × √7-(Bi,In,Na) structure. The first structure is temperature unstable, but the √7 × √7-(Bi,In,Na) is thermostable and can be formed by ordinary codeposition of the metals onto the Si(111)7 × 7 surface followed by annealing at 350-360 °C. Scanning tunneling spectroscopy (STS) has demonstrated that the √7 × √7-(Bi,In,Na) is semiconductor with a ∼0.5 eV energy gap. The structural model of the √7 × √7-(Bi,In,Na) has been proposed on the basis of DFT calculations and comparison of simulated and experimental STM images as well as density of states (DOS) and STS spectra.

Band gap engineering for graphene by using Na{sup +} ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sung, S. J.; Lee, P. R.; Kim, J. G.

2014-08-25

Despite the noble electronic properties of graphene, its industrial application has been hindered mainly by the absence of a stable means of producing a band gap at the Dirac point (DP). We report a new route to open a band gap (E{sub g}) at DP in a controlled way by depositing positively charged Na{sup +} ions on single layer graphene formed on 6H-SiC(0001) surface. The doping of low energy Na{sup +} ions is found to deplete the π* band of graphene above the DP, and simultaneously shift the DP downward away from Fermi energy indicating the opening of E{sub g}.more » The band gap increases with increasing Na{sup +} coverage with a maximum E{sub g}≥0.70 eV. Our core-level data, C 1s, Na 2p, and Si 2p, consistently suggest that Na{sup +} ions do not intercalate through graphene, but produce a significant charge asymmetry among the carbon atoms of graphene to cause the opening of a band gap. We thus provide a reliable way of producing and tuning the band gap of graphene by using Na{sup +} ions, which may play a vital role in utilizing graphene in future nano-electronic devices.« less

Selectivity and permeation of alkali metal ions in K+-channels.

PubMed

Furini, Simone; Domene, Carmen

2011-06-24

Ion conduction in K(+)-channels is usually described in terms of concerted movements of K(+) progressing in a single file through a narrow pore. Permeation is driven by an incoming ion knocking on those ions already inside the protein. A fine-tuned balance between high-affinity binding and electrostatic repulsive forces between permeant ions is needed to achieve efficient conduction. While K(+)-channels are known to be highly selective for K(+) over Na(+), some K(+) channels conduct Na(+) in the absence of K(+). Other ions are known to permeate K(+)-channels with a more moderate preference and unusual conduction features. We describe an extensive computational study on ion conduction in K(+)-channels rendering free energy profiles for the translocation of three different alkali ions and some of their mixtures. The free energy maps for Rb(+) translocation show at atomic level why experimental Rb(+) conductance is slightly lower than that of K(+). In contrast to K(+) or Rb(+), external Na(+) block K(+) currents, and the sites where Na(+) transport is hindered are characterized. Translocation of K(+)/Na(+) mixtures is energetically unfavorable owing to the absence of equally spaced ion-binding sites for Na(+), excluding Na(+) from a channel already loaded with K(+). Copyright © 2011 Elsevier Ltd. All rights reserved.

Synchrotron X-ray spectroscopic investigations of an Nb-bearing silicate melt in contact with an aqueous fluid

NASA Astrophysics Data System (ADS)

Mayanovic, R. A.; Anderson, A. J.; Bassett, W. A.; Chou, I.

2006-05-01

Understanding the structural properties of trace elements in hydrous silicate melts in contact with a hydrothermal fluid is fundamentally important for a better assessment of the role of such elements in silicate melts being subjected to hydrothermal processes. We describe the use of synchrotron x-ray microprobe techniques and the modified hydrothermal diamond-anvil cell for in-situ spectroscopic analysis of individual phases of a silicate-melt/fluid system. Synchrotron X-ray fluorescence (XRF) and Nb K-edge X-ray absorption fine structure (XAFS) measurements were made on sectors ID20 and ID13 at the Advanced Photon Source, at the Argonne National Laboratory, on a Nb-bearing granitic glass in H2O and separately in a 1 M Na2CO3 aqueous solution at temperatures ranging from 25 to 880 °C and at up to 700 MPa of pressure. Individual phases of the Nb-glass/fluid system (at low temperatures) or the hydrous-silicate-melt/fluid system (at elevated temperatures) were probed using an X-ray beam focused to a diameter of 5 μm at the location of the sample. XRF analysis shows that the Nb partitions selectively from the hydrous silicate melt into the aqueous fluid at high temperatures in the Nb-glass/Na2CO3/H2O system but not so in the Nb-glass/H2O system. Analysis of XAFS spectra measured from the hydrous silicate melt phase of the Nb-glass/H2O sample in the 450 to 700 °C range shows that the first shell contains six oxygen atoms at a distance of ~1.98 Å. Our results suggest that reorganization of the silicate structure surrounding Nb occurs in the melt when compared to that of the starting glass. The X-ray absorption near edge structure (XANES) spectra show a pre-edge peak feature located at ~18995 eV that exhibits sharpening and becomes more intensified in the 450 to 700 °C range. Fitting of the Nb K-edge XANES spectra measured from the melt is accomplished using FEFF8.28 and an atomic model NbSi4O6-4(Na, K). The model is based on the structure of fresnoite (Ba2TiSi2O8), in which an NbO6 octahedron unit is substituted for the TiO5 unit, four Na and four K atoms are placed alternately on nearby Ba atom sites, and four Si atoms are arranged in a single plane intersecting the NbO6 unit. The results from fitting indicate that the local structure of Nb in the silicate melt is altered from its local structure in the quenched glass before heating and in the glass after heating in the diamond anvil cell. The importance of in situ analysis of melts and hydrothermal fluids at various temperatures and pressures is discussed in the context of our study.

Long working distance objective lenses for single atom trapping and imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pritchard, J. D., E-mail: jonathan.pritchard@strath.ac.uk; Department of Physics, University of Strathclyde, 107 Rottenrow East, Glasgow G4 0NG; Isaacs, J. A.

We present a pair of optimized objective lenses with long working distances of 117 mm and 65 mm, respectively, that offer diffraction limited performance for both Cs and Rb wavelengths when imaging through standard vacuum windows. The designs utilise standard catalog lens elements to provide a simple and cost-effective solution. Objective 1 provides NA = 0.175 offering 3 μm resolution whilst objective 2 is optimized for high collection efficiency with NA = 0.29 and 1.8 μm resolution. This flexible design can be further extended for use at shorter wavelengths by simply re-optimising the lens separations.

Sepsis does not alter red blood cell glucose metabolism or Na+ concentration: A 2H-, 23Na-NMR study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hotchkiss, R.S.; Song, S.K.; Ling, C.S.

The effects of sepsis on intracellular Na+ concentration ((Na+)i) and glucose metabolism were examined in rat red blood cells (RBCs) by using 23Na- and 2H-nuclear magnetic resonance (NMR) spectroscopy. Sepsis was induced in 15 halothane-anesthetized female Sprague-Dawley rats by using the cecal ligation and perforation technique; 14 control rats underwent cecal manipulation without ligation. The animals were fasted for 36 h, but allowed free access to water. At 36 h postsurgery, RBCs were examined by 23Na-NMR by using dysprosium tripolyphosphate as a chemical shift reagent. Human RBCs from 17 critically ill nonseptic patients and from 7 patients who were diagnosedmore » as septic were also examined for (Na+)i. Five rat RBC specimens had (Na+)i determined by both 23Na-NMR and inductively coupled plasma-atomic emission spectroscopy (ICP-AES). For glucose metabolism studies, RBCs from septic and control rats were suspended in modified Krebs-Henseleit buffer containing (6,6-2H2)glucose and examined by 2H-NMR. No significant differences in (Na+)i or glucose utilization were found in RBCs from control or septic rats. There were no differences in (Na+)i in the two groups of patients. The (Na+)i determined by NMR spectroscopy agreed closely with measurements using ICP-AES and establish that 100% of the (Na+)i of the RBC is visible by NMR. Glucose measurements determined by 2H-NMR correlated closely (correlation coefficient = 0.93) with enzymatic analysis. These studies showed no evidence that sepsis disturbed RBC membrane function or metabolism.« less

Molecular alignment effect on the photoassociation process via a pump-dump scheme.

PubMed

Wang, Bin-Bin; Han, Yong-Chang; Cong, Shu-Lin

2015-09-07

The photoassociation processes via the pump-dump scheme for the heternuclear (Na + H → NaH) and the homonuclear (Na + Na → Na2) molecular systems are studied, respectively, using the time-dependent quantum wavepacket method. For both systems, the initial atom pair in the continuum of the ground electronic state (X(1)Σ(+)) is associated into the molecule in the bound states of the excited state (A(1)Σ(+)) by the pump pulse. Then driven by a time-delayed dumping pulse, the prepared excited-state molecule can be transferred to the bound states of the ground electronic state. It is found that the pump process can induce a superposition of the rovibrational levels |v, j〉 on the excited state, which can lead to the field-free alignment of the excited-state molecule. The molecular alignment can affect the dumping process by varying the effective coupling intensity between the two electronic states or by varying the population transfer pathways. As a result, the final population transferred to the bound states of the ground electronic state varies periodically with the delay time of the dumping pulse.

Molecular alignment effect on the photoassociation process via a pump-dump scheme

NASA Astrophysics Data System (ADS)

Wang, Bin-Bin; Han, Yong-Chang; Cong, Shu-Lin

2015-09-01

The photoassociation processes via the pump-dump scheme for the heternuclear (Na + H → NaH) and the homonuclear (Na + Na → Na2) molecular systems are studied, respectively, using the time-dependent quantum wavepacket method. For both systems, the initial atom pair in the continuum of the ground electronic state (X1Σ+) is associated into the molecule in the bound states of the excited state (A1Σ+) by the pump pulse. Then driven by a time-delayed dumping pulse, the prepared excited-state molecule can be transferred to the bound states of the ground electronic state. It is found that the pump process can induce a superposition of the rovibrational levels |v, j> on the excited state, which can lead to the field-free alignment of the excited-state molecule. The molecular alignment can affect the dumping process by varying the effective coupling intensity between the two electronic states or by varying the population transfer pathways. As a result, the final population transferred to the bound states of the ground electronic state varies periodically with the delay time of the dumping pulse.

Heterojunction solar cell with 6% efficiency based on an n-type aluminum-gallium-oxide thin film and p-type sodium-doped Cu2O sheet

NASA Astrophysics Data System (ADS)

Minami, Tadatsugu; Nishi, Yuki; Miyata, Toshihiro

2015-02-01

In this paper, we describe efforts to enhance the efficiency of Cu2O-based heterojunction solar cells fabricated with an aluminum-gallium-oxide (Al-Ga-O) thin film as the n-type layer and a p-type sodium (Na)-doped Cu2O (Cu2O:Na) sheet prepared by thermally oxidizing copper sheets. The optimal Al content [X; Al/(Ga + Al) atomic ratio] of an AlX-Ga1-X-O thin-film n-type layer was found to be approximately 2.5 at. %. The optimized resistivity was approximately 15 Ω cm for n-type AlX-Ga1-X-O/p-type Cu2O:Na heterojunction solar cells. A MgF2/AZO/Al0.025-Ga0.975-O/Cu2O:Na heterojunction solar cell with 6.1% efficiency was fabricated using a 60-nm-thick n-type oxide thin-film layer and a 0.2-mm-thick Cu2O:Na sheet with the optimized resistivity.

Removal of Ca2+ and Zn2+ from aqueous solutions by zeolites NaP and KP.

PubMed

Yusof, Alias Mohd; Malek, Nik Ahmad Nizam Nik; Kamaruzaman, Nurul Asyikin; Adil, Muhammad

2010-01-01

Zeolites P in sodium (NaP) and potassium (KP) forms were used as adsorbents for the removal of calcium (Ca2+) and zinc (Zn2+) cations from aqueous solutions. Zeolite KP was prepared by ion exchange of K+ with Na+ which neutralizes the negative charge of the zeolite P framework structure. The ion exchange capacity of K+ on zeolite NaP was determined through the Freundlich isotherm equilibrium study. Characterization of zeolite KP was determined using infrared spectroscopy and X-ray diffraction (XRD) techniques. From the characterization, the structure of zeolite KP was found to remain stable after the ion exchange process. Zeolites KP and NaP were used for the removal of Ca and Zn from solution. The amount of Ca2+ and Zn2+ in aqueous solution before and after the adsorption by zeolites was analysed using the flame atomic absorption spectroscopy method. The removal of Ca2+ and Zn2+ followed the Freundlich isotherm rather than the Langmuir isotherm model. This result also revealed that zeolite KP adsorbs Ca2+ and Zn2+ more than zeolite NaP and proved that modification of zeolite NaP with potassium leads to an increase in the adsorption efficiency of the zeolite. Therefore, the zeolites NaP and KP can be used for water softening (Ca removal) and reducing water pollution/toxicity (Zn removal).

A novel high capacity positive electrode material with tunnel-type structure for aqueous sodium-ion batteries

DOE PAGES

Wang, Yuesheng; Mu, Linqin; Liu, Jue; ...

2015-08-06

In this study, aqueous sodium-ion batteries have shown desired properties of high safety characteristics and low-cost for large-scale energy storage applications such as smart grid, because of the abundant sodium resources as well as the inherently safer aqueous electrolytes. Among various Na insertion electrode materials, tunnel-type Na 0.44MnO 2 has been widely investigated as a positive electrode for aqueous sodium-ion batteries. However, the low achievable capacity hinders its practical applications. Here we report a novel sodium rich tunnel-type positive material with a nominal composition of Na 0.66[Mn 0.66Ti 0.34]O 2. The tunnel-type structure of Na 0.44MnO 2 obtained for thismore » compound was confirmed by XRD and atomic-scale STEM/EELS. When cycled as positive electrode in full cells using NaTi 2(PO 4) 3/C as negative electrode in 1M Na 2SO 4 aqueous electrolyte, this material shows the highest capacity of 76 mAh g -1 among the Na insertion oxides with an average operating voltage of 1.2 V at a current rate of 2C. These results demonstrate that Na 0.66[Mn 0.66Ti 0.34]O 2 is a promising positive electrode material for rechargeable aqueous sodium-ion batteries.« less

Crystal faces of anhydrite (CaSO 4) and their preferential dissolution in aqueous solutions studied with AFM

NASA Astrophysics Data System (ADS)

Shindo, H.; Kaise, M.; Kondoh, H.; Nishihara, C.; Nozoye, H.

Structures of cleaved surfaces of anhydrite were studied with atomic force microscopy (AFM) before and after partial dissolution in aqueous solutions of NH 4Cl and NaHSO 4. Two crystal faces showed atom-resolved images just after cleavage, (100) and (010), of which the former was roughened by the dissolution, while step structures were developed on the latter. After dissolution, steplines ran along the a- and c-axes on the (010) face, while they ran in directions inclined to these axes before. It was revealed that the arrangement of dipoles is a key factor in determining stabilities of step structures on crystal faces. On the terraces, the arrangement of oxygen atoms of the sulfate groups and calcium ions were clearly observed.

Resonance and intercombination lines in Mg-like ions of atomic numbers Z = 13 – 92

DOE Office of Scientific and Technical Information (OSTI.GOV)

Santana, Juan A.; Trabert, Elmar

2015-02-05

While prominent lines of various Na-like ions have been measured with an accuracy of better than 100 ppm and corroborate equally accurate calculations, there have been remarkably large discrepancies between calculations for Mg-like ions of high atomic number. We present ab initio calculations using the multireference Moller-Plesset approach for Mg-like ions of atomic numbers Z = 13-92 and compare the results with other calculations of this isoelectronic sequence as well as with experimental data. Our results come very close to experiment (typically 100 ppm) over a wide range. Furthermore, data at high values of Z are sparse, which calls formore » further accurate measurements in this range where relativistic and QED effects are large.« less

Proposed modification of the criterion for the region of validity of the inverse-power expansion in diatomic long-range potentials

NASA Astrophysics Data System (ADS)

Ji, Bing; Tsai, Chin-Chun; Stwalley, William C.

1995-04-01

A modified internuclear distance criterion, RLR- m, as the lower bound for the region of validity of the inverse-power expansion of the diatomic long-range potential is proposed. This new criterion takes into account the spatial orientation of the atomic orbitals while retaining the simplicity of the traditional Le Roy radius, RLR for the interaction of S state atoms. Recent experimental and theoretical results for various excited states in Na 2 suggest that this proposed RLR- m is an appropriate generalization of RLR.

Chemical trends for acceptor impurities in GaN

NASA Astrophysics Data System (ADS)

Neugebauer, Jörg; Van de Walle, Chris G.

1999-03-01

We present a comprehensive investigation of acceptor impurities in GaN, based on first-principles total-energy calculations. Two main factors are identified that determine acceptor incorporation: the strength of chemical bonding between the acceptor and its neighbors (which can be assessed by comparison with existing compounds) and the atomic size match between the acceptor and the host atom for which it substitutes. None of the candidates (Li, Na, K, Be, Zn, and Ca) exhibits characteristics which surpass those of Mg in all respects. Only Be emerges as a potential alternative dopant, although it may suffer from compensation by Be interstitial donors.

Broadening and Shifting of Atomic Strontium and Diatomic Bismuth Spectral Lines

DTIC Science & Technology

2003-05-01

Upper Energy State, Ek kA q kA q jA jA Figure 2-4. Transition between the lower and upper energy states of an atom or molecule affected by quenching...broadened by both lifetime effects and quenching. This profile has a F HM given by Equation 2-16. W q q jA kA qq vNA (2-17) where N is the...December 1998 (AD-A361408)(9921302). 42. Predoi-Cross, Adriana , J. P. Bouanich, D. C. Benner, A. D. May, and J. R. Drummond. “Broadening, Shifting

Breakdown of ionic character of molecular alkali bromides in inner-valence photoionization

NASA Astrophysics Data System (ADS)

Karpenko, A.; Iablonskyi, D.; Urpelainen, S.; Kettunen, J. A.; Cao, W.; Huttula, M.; Aksela, H.

2014-05-01

The inner-valence region of alkali bromide XBr (X=Li, Na, K, Rb) vapours has been studied experimentally by means of synchrotron radiation excited photoelectron spectroscopy. Experimental spectra were analyzed by comparing them with available theoretical results and previous experiments. Ionic character of alkali bromides is seen to change in the inner-valence region with increasing atomic number of the alkali atom. A mechanism involving mixing between Br 4s and Rb 4p orbitals has been suggested to account for the fine structure observed in inner-valence ionization region of RbBr.

Transmission electron microscopy study of the MgS–Tm{sub 2}S{sub 3} system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varadé-López, R., E-mail: rebeca.varade@ucm.es; Ávila-Brande, D., E-mail: davilabr@ucm.es; Urones-Garrote, E., E-mail: esteban.urones@pdi.ucm.es

2015-09-15

This work presents the structural–microstructural characterization of the NaCl-derivative MgS–Tm{sub 2}S{sub 3} system, which can be formulated by the expression Mg{sub (1−x)}Tm{sub (2/3)x}□{sub (1/3)x}S (□→cation vacancy). Transmission electron microscopy observations show the transition between NaCl-type and spinel-type structures when 0 ≤x≤ 0.75. The increase of Tm content in the solid solution provokes the increase of the spinel-type phase proportion, which intergrows with the NaCl-type crystals. When x≥0.75, some phases derived from NaCl-type structure through the chemical twinning at the unit cell level crystallographic operation are observed, such as CT-MgTm{sub 2}S{sub 4} and CT-MgTm{sub 4}S{sub 7}. The existence and nature ofmore » the extended defects observed along the c direction of these structures are characterized by means of Scanning-Transmission electron microscopy high-angle dark field imaging, which allows observing the presence of quasi ordered crystals with new possible complex stoichiometries at atomic resolution. - Graphical abstract: HAADF-STEM image of a disordered CT-MgYb{sub 2}S{sub 4} crystal. The disordered twin-slab sequences are marked by arrows. - Highlights: • Structural evolution of the Mg{sub (1−x)}Tm{sub (2/3)x}□{sub (1/3)x}S system was characterized by means of TEM. • The increase in Tm content provokes the transition from NaCl to spinel-type structure up to x=0.75. • Chemical twinned phases CT-MgTm{sub 2}S{sub 4} and CT-MgTm{sub 4}S{sub 7} are observed at high Tm contents. • Extended defects in CT-crystals are characterized with atomic resolution STEM-HAADF images.« less

Characterization of poly(Sodium Styrene Sulfonate) Thin Films Grafted from Functionalized Titanium Surfaces

PubMed Central

Zorn, Gilad; Baio, Joe E.; Weidner, Tobias; Migonney, Veronique; Castner, David G.

2011-01-01

Biointegration of titanium implants in the body is controlled by their surface properties. Improving surface properties by coating with a bioactive polymer is a promising approach to improve the biological performance of titanium implants. To optimize the grafting processes, it is important to fully understand the composition and structure of the modified surfaces. The main focus of this study is to provide a detailed, multi-technique characterization of a bioactive poly(sodium styrene sulfonate) (pNaSS) thin film grafted from titanium surfaces via a two-step procedure. Thin titanium films (~50 nm thick with an average surface roughness of 0.9±0.2nm) prepared by evaporation onto silicon wafers were used as smooth model substrates. X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS) showed that the titanium film was covered with a TiO2 layer that was at least 10nm thick and contained hydroxyl groups present at the outermost surface. These hydroxyl groups were first modified with a 3-methacryloxypropyltrimethoxysilane (MPS) cross linker. XPS and ToF-SIMS showed that a monolayer of the MPS molecules were successfully attached onto the titanium surfaces. The pNaSS film was grafted from the MPS modified titanium through atom transfer radical polymerization. Again, XPS and ToF-SIMS were used to verify that the pNaSS molecules were successfully grafted onto the modified surfaces. Atomic force microscopy analysis showed that the film was smooth and uniformly covered the surface. Fourier transform infrared spectroscopy indicated an ordered array of grafted NaSS molecules were present on the titanium surfaces. Sum frequency generation vibration spectroscopy and near edge X-ray absorption fine structure spectroscopy illustrated that the NaSS molecules were grafted onto the titanium surface with a substantial degree of orientational order in the styrene rings. PMID:21892821

Electric field dependent local structure of (KxNa1-x) 0.5B i0.5Ti O3

NASA Astrophysics Data System (ADS)

Goetzee-Barral, A. J.; Usher, T.-M.; Stevenson, T. J.; Jones, J. L.; Levin, I.; Brown, A. P.; Bell, A. J.

2017-07-01

The in situ x-ray pair-distribution function (PDF) characterization technique has been used to study the behavior of (KxNa1-x) 0.5B i0.5Ti O3 , as a function of electric field. As opposed to conventional x-ray Bragg diffraction techniques, PDF is sensitive to local atomic displacements, detecting local structural changes at the angstrom to nanometer scale. Several field-dependent ordering mechanisms can be observed in x =0.15 , 0.18 and at the morphotropic phase boundary composition x =0.20 . X-ray total scattering shows suppression of diffuse scattering with increasing electric-field amplitude, indicative of an increase in structural ordering. Analysis of PDF peaks in the 3-4-Å range shows ordering of Bi-Ti distances parallel to the applied electric field, illustrated by peak amplitude redistribution parallel and perpendicular to the electric-field vector. A transition from <110 > to <112 > -type off-center displacements of Bi relative to the neighboring Ti atoms is observable with increasing x . Analysis of PDF peak shift with electric field shows the effects of Bi-Ti redistribution and onset of piezoelectric lattice strain. The combination of these field-induced ordering mechanisms is consistent with local redistribution of Bi-Ti distances associated with domain reorientation and an overall increase in order of atomic displacements.

Effective atomic number and electron density of amino acids within the energy range of 0.122-1.330 MeV

NASA Astrophysics Data System (ADS)

More, Chaitali V.; Lokhande, Rajkumar M.; Pawar, Pravina P.

2016-08-01

Photon attenuation coefficient calculation methods have been widely used to accurately study the properties of amino acids such as n-acetyl-L-tryptophan, n-acetyl-L-tyrosine, D-tryptophan, n-acetyl-L-glutamic acid, D-phenylalanine, and D-threonine. In this study, mass attenuation coefficients (μm) of these amino acids for 0.122-, 0.356-, 0.511-, 0.662-, 0.884-, 1.170, 1.275-, 1.330-MeV photons are determined using the radio-nuclides Co57, Ba133, Cs137, Na22, Mn54, and Co60. NaI (Tl) scintillation detection system was used to detect gamma rays with a resolution of 8.2% at 0.662 MeV. The calculated attenuation coefficient values were then used to determine total atomic cross sections (σt), molar extinction coefficients (ε), electronic cross sections (σe), effective atomic numbers (Zeff), and effective electron densities (Neff) of the amino acids. Theoretical values were calculated based on the XCOM data. Theoretical and experimental values are found to be in a good agreement (error<5%). The variations of μm, σt, ε, σe, Zeff, and Neff with energy are shown graphically. The values of μm, σt, ε, σe are higher at lower energies, and they decrease sharply as energy increases; by contrast, Zeff and Neff were found to be almost constant.

Tris-(hydroxyamino)triazines: high-affinity chelating tridentate O,N,O-hydroxylamine ligand for the cis-V(V)O2(+) cation.

PubMed

Nikolakis, Vladimiros A; Exarchou, Vassiliki; Jakusch, Tamás; Woolins, J Derek; Slawin, Alexandra M Z; Kiss, Tamás; Kabanos, Themistoklis A

2010-10-14

The treatment of the trichloro-1,3,5-triazine with N-methylhydroxylamine hydrochloride results in the replacement of the three chlorine atoms of the triazine ring with the function -N(OH)CH(3) yielding the symmetrical tris-(hydroxyamino)triazine ligand H(3)trihyat. Reaction of the ligand H(3)trihyat with NaV(V)O(3) in aqueous solution followed by addition of Ph(4)PCl gave the mononuclear vanadium(V) compound Ph(4)P[V(V)O(2)(Htrihyat)] (1). The structure of compound 1 was determined by X-ray crystallography and indicates that this compound has a distorted square-pyramidal arrangement around vanadium. The ligand Htrihyat(2-) is bonded to vanadium atom in a tridentate fashion at the triazine ring nitrogen atom and the two deprotonated hydroxylamido oxygen atoms. The high electron density of the triazine ring nitrogen atoms, which results from the resonative contribution of electrons of exocyclic nitrogen atoms, leads to a very strong V-N bond. The cis-[V(V)O(2)(Htrihyat)](-) species exhibits high hydrolytic stability in aqueous solution over a wide pH range, 2.5-11.5, as was evidenced by potentiometry.

Effect of Na poisoning catalyst (V2O5-WO3/TiO2) on denitration process and SO3 formation

NASA Astrophysics Data System (ADS)

Xiao, Haiping; Chen, Yu; Qi, Cong; Ru, Yu

2018-03-01

This paper aims to study the effect of alkali metal sodium (Na) poisoning on the performance of the Selective Catalytic Reduction (SCR) catalyst. The result showed that Na2SO4 poisoning leads to a reduced denitration rate of the SCR catalyst and an increase in the SO3 generation rate. Na2O poisoning leads to a significant reduction in the denitration rate of the SCR catalyst and marginally improves the formation of SO3. The maximum of the SO3 generation rate for a Na2SO4-poisoned catalyst reached 1.35%, whereas it was only 0.85% for the SCR catalyst. When the SO2 was contained in flue gas, the denitration rate for the Na2O-poisoned catalyst clearly increased by more than 28%. However, the effect of SO2 on the Na2SO4-poisoned catalyst was very slight. The denitration rate of the SCR catalyst decreased with an increase in the Na content. The BET and XRD results showed that Na poisoning of the catalyst decreased the number of acid sites, the reducibility of the catalyst, the surface area, and pore volume. The H2-TPR and NH3-TPD results show that Na decreases the number of acid sites and the reducibility of the catalyst. The FT-IR and XPS results showed that Na2O poisoning led to the decrease of V5+dbnd O bonds and the consumptions of oxygen atoms. Na2SO4 poisoning can improve surface adsorbed oxygen, which was beneficial for the SO2-SO3 conversion reaction.

Nonperturbative theory of atom-surface interaction: corrections at short separations

NASA Astrophysics Data System (ADS)

Bordag, M.; Klimchitskaya, G. L.; Mostepanenko, V. M.

2018-02-01

The nonperturbative expressions for the free energy and force of interaction between a ground-state atom and a real-material surface at any temperature are presented. The transition to the Matsubara representation is performed, whereupon the comparison is made with the commonly used perturbative results based on the standard Lifshitz theory. It is shown that the Lifshitz formulas for the free energy and force of an atom-surface interaction follow from the nonperturbative ones in the lowest order of the small parameter. Numerical computations of the free energy and force for the atoms of He{\\hspace{0pt}}\\ast and Na interacting with a surface of an Au plate have been performed using the frequency-dependent dielectric permittivity of Au and highly accurate dynamic atomic polarizabilities in the framework of both the nonperturbative and perturbative theories. According to our results, the maximum deviations between the two theories are reached at the shortest atom-surface separations of about 1 nm. Simple analytic expressions for the atom-surface free energy are derived in the classical limit and for an ideal-metal plane. In the lowest order of the small parameter, they are found in agreement with the perturbative ones following from the standard Lifshitz theory. Possible applications of the obtained results in the theory of van der Waals adsorption are discussed.

Recent Developments in the NIST Atomic Databases

NASA Astrophysics Data System (ADS)

Kramida, Alexander

2011-05-01

New versions of the NIST Atomic Spectra Database (ASD, v. 4.0) and three bibliographic databases (Atomic Energy Levels and Spectra, v. 2.0, Atomic Transition Probabilities, v. 9.0, and Atomic Line Broadening and Shapes, v. 3.0) have recently been released. In this contribution I will describe the main changes in the way users get the data through the Web. The contents of ASD have been significantly extended. In particular, the data on highly ionized tungsten (W III-LXXIV) have been added from a recently published NIST compilation. The tables for Fe I and Fe II have been replaced with newer, much more extensive lists (10000 lines for Fe I). The other updated or new spectra include H, D, T, He I-II, Li I-III, Be I-IV, B I-V, C I-II, N I-II, O I-II, Na I-X, K I-XIX, and Hg I. The new version of ASD now incorporates data on isotopes of several elements. I will describe some of the issues the NIST ASD Team faces when updating the data.

Atomic and Excitonic Stability in Dirac Materials: A White Dwarf Perspective

NASA Astrophysics Data System (ADS)

Velizhanin, Kirill

2014-03-01

Dirac materials - systems where the low-energy spectrum of electronic excitations can be understood via solving the Dirac equation - draw a great amount of attention of the scientific community lately due to their enormous application potential and interesting basic physics. Examples of such materials include carbon nanotubes, graphene and, more recently, single-layer transition metal dichalcogenides. One surprising application of Dirac materials is their use as a platform to simulate various atomic and high-energy physics ``on a chip.'' For example, graphene has been recently used to ``mimic'' an atomic collapse of superheavy atoms [Y. Wang et al, Science, 340, 734, 2013]. In this talk I will discuss an unexpected similarity between atomic and excitonic collapse in Dirac materials and the limit of stability of such exotic astrophysical objects as degenerate stars (e.g., white dwarfs, neutron stars). Various aspects of this similarity, e.g., an application of the concept of the Chandrasekhar limit to the exciton stability in transition metal dichalcogenides, will be discussed. This work was performed under the NNSA of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396.

Sonoluminescence and acoustic cavitation

NASA Astrophysics Data System (ADS)

Choi, Pak-Kon

2017-07-01

Sonoluminescence (SL) is light emission under high-temperature and high-pressure conditions of a cavitating bubble under intense ultrasound in liquid. In this review, the fundamentals of the interactions between the sound field and the bubble, and between bubbles are explained. Experimental results on high-speed shadowgraphy of bubble dynamics and multibubble SL are shown, demonstrating that the SL intensity is closely related to the bubble dynamics. SL studies of alkali-metal atom (Na and K) emission are summarized. The spectral measurements in solutions with different noble-gas dissolutions and in surfactant solutions, and the results of spatiotemporal separation of SL distribution strongly suggested that the site of alkali-metal atom emission is the gas phase inside bubbles. The spectral studies indicated that alkali-metal atom lines are composed of two kinds of lines: a component that is broadened and shifted from the original D lines arises from van der Waals molecules formed between alkali-metal atoms and noble-gas atoms under extreme conditions at bubble collapse. The other spectral component exhibiting no broadening and no shift was suggested to originate from higher temperature bubbles than those producing the broadened component.

Recent Developments in the NIST Atomic Databases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kramida, Alexander

New versions of the NIST Atomic Spectra Database (ASD, v. 4.0) and three bibliographic databases (Atomic Energy Levels and Spectra, v. 2.0, Atomic Transition Probabilities, v. 9.0, and Atomic Line Broadening and Shapes, v. 3.0) have recently been released. In this contribution I will describe the main changes in the way users get the data through the Web. The contents of ASD have been significantly extended. In particular, the data on highly ionized tungsten (W III-LXXIV) have been added from a recently published NIST compilation. The tables for Fe I and Fe II have been replaced with newer, much moremore » extensive lists (10000 lines for Fe I). The other updated or new spectra include H, D, T, He I-II, Li I-III, Be I-IV, B I-V, C I-II, N I-II, O I-II, Na I-X, K I-XIX, and Hg I. The new version of ASD now incorporates data on isotopes of several elements. I will describe some of the issues the NIST ASD Team faces when updating the data.« less

K0.78Na0.22MoO2AsO4

PubMed Central

Jouini, Raja; Bouzidi, Chahira; Zid, Mohamed Faouzi; Driss, Ahmed

2013-01-01

The title compound, potassium sodium dioxidomolybden­um(VI) arsenate, K0.78Na0.22MoO2AsO4, was synthesized by a solid-state reaction route. The structure is built up from corner-sharing MoO6 octa­hedra and AsO4 tetra­hedra, creating infinite [MoAsO8]∞ chains running along the b-axis direction. As, Mo and all but one O atom are on special positions (4c) with m symmetry and K (occupancy 0.78) is on a position (4a) of -1 in the tunnels. The possible motion of the alkali cations has been investigated by means of the bond-valance sum (BVS) model. The simulation shows that the Na+ motion appears to be easier mainly along the b-axis direction. Structural relationships between the different compounds of the AMoO2AsO4 (A = Ag, Li, Na, K, Rb) series and MXO8 (M = V; X = P, As) chains are discussed. PMID:24109253

On the ion-pair dissociation mechanisms in the small NaCl·(H2 O)6 cluster: A perspective from reaction path search calculations.

PubMed

Takayanagi, Toshiyuki; Nakatomi, Taiki; Yonetani, Yoshiteru

2018-04-20

We performed reaction path search calculations for the NaCl·(H 2 O) 6 cluster using the global reaction route mapping (GRRM) code to understand the atomic-level mechanisms of the NaCl → Na +  + Cl - ionic dissociation induced by water solvents. Low-lying minima, transition states connecting two local minima and corresponding intrinsic reaction coordinates on the potential energy surface are explored. We found that the NaCl distances at the transitions states for the dissociation pathways were distributed in a relatively wide range of 2.7-3.7 Å and that the NaCl distance at the transition state did not correlate with the commonly used solvation coordinates. This suggests that the definition of the transition states with specific structures as well as good reaction coordinate is very difficult for the ionic dissociation process even in a small water cluster. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Highly improved hydration level sensing properties of copper oxide films with sodium and potassium doping

NASA Astrophysics Data System (ADS)

Sahin, Bünyamin; Kaya, Tolga

2016-01-01

In this study, un-doped, Na-doped, and K-doped nanostructured CuO films were successfully synthesized by the successive ionic layer adsorption and reaction (SILAR) technique and then characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) and current-voltage (I-V) measurements. Structural properties of the CuO films were affected from doping. The XRD pattern indicates the formation of polycrystalline CuO films with no secondary phases. Furthermore, doping affected the crystal structure of the samples. The optimum conductivity values for both Na and K were obtained at 4 M% doping concentrations. The comparative hydration level sensing properties of the un-doped, Na-doped, and K-doped CuO nanoparticles were also investigated. A significant enhancement in hydration level sensing properties was observed for both 4 M% Na and K-doped CuO films for all concentration levels. Detailed discussions were reported in the study regarding atomic radii, crystalline structure, and conductivity.

Experimental and theoretical study of Co sorption in clay montmorillonites

NASA Astrophysics Data System (ADS)

Gil Rebaza, A. V.; Montes, M. L.; Taylor, M. A.; Errico, L. A.; Alonso, R. E.

2018-03-01

Montmorillonite (MMT) clays are 2:1 layered structures which in natural state may allocate different hydrated cations such as M-nH2O (M = Na, Ca, Fe, etc) in its interlayer space. Depending on the capability for ion sorption, these materials are interesting for environmental remediation. In this work we experimentally study the Co sorption in a natural Na-MMT using UV-visible spectrometry and XRD on semi-oriented samples, and then analyze the sorption ability of this clay by means of ab initio calculation performed on pristine MMT. The structural properties of Na-MMT and Co-adsorbed MMT, and the hyperfine parameters at different atomic sites were analyzed and compared with the experimental ones for the first, and for the case of the hyperfine parameters, presented for the first time for the last. The theoretical predictions based on total energy considerations confirm that Co incorporation replacing Na is energetically favorable. Also, the basal spacing d001 experimentally obtained is well reproduced.

Dielectronic Satellite Spectra of Na-like Mo Ions Benchmarked by LLNL EBIT with Application to HED Plasmas

NASA Astrophysics Data System (ADS)

Stafford, A.; Safronova, A. S.; Kantsyrev, V. L.; Safronova, U. I.; Petkov, E. E.; Shlyaptseva, V. V.; Childers, R.; Shrestha, I.; Beiersdorfer, P.; Hell, H.; Brown, G. V.

2017-10-01

Dielectronic recombination (DR) is an important process for astrophysical and laboratory high energy density (HED) plasmas and the associated satellite lines are frequently used for plasma diagnostics. In particular, K-shell DR satellite lines were studied in detail in low-Z plasmas. L-shell Na-like spectral features from Mo X-pinches considered here represent the blend of DR and inner shell satellites and motivated the detailed study of DR at the EBIT-1 electron beam ion trap at LLNL. In these experiments the beam energy was swept between 0.6 - 2.4 keV to produce resonances at certain electron beam energies. The advantages of using an electron beam ion trap to better understand atomic processes with highly ionized ions in HED Mo plasma are highlighted. This work was supported by NNSA under DOE Grant DE-NA0002954. Work at LLNL was performed under the auspices of the U.S. DOE under Contract No. DE-AC52-07NA27344.

The enhancement of neutral metal Na layer above thunderstorms

NASA Astrophysics Data System (ADS)

Yu, B.; Xue, X.; Lu, G.; Dou, X.; Gao, Q.; Qie, X.; Wu, J.; Tang, Y.; Holzworth, R.

2016-12-01

Na (sodium) exists as layers of atoms in the mesosphere/lower thermosphere (MLT) at altitudes between 80 and 105 km. It has lower ionization potential of 5.139 eV than atmospheric species, such as O2 (12.06 eV). Tropospheric thunderstorms affect the lower ionosphere and the ionospheric sporadic E (Es) at 100 km can also be influenced by lightning. The mechanism is expected to be associated with transient luminous events (TLE) as red sprites and gigantic jets at upper atmosphere. However, measurements of ionospheric electric fields of 20mV·m-1 above thunderstorms are less than estimated value (>48 0mV·m-1) to excite ionization in the lower ionosphere. We found an enhancement of Na layer above thunderstorms. The increase of Na density in the statistical result can be as much as 500 cm-3 and it will have an impact on ionospheric chemistry and modify the conductivity properties of the MLT region.

A bronze matryoshka: the discrete intermetalloid cluster [Sn@Cu12@Sn20](12-) in the ternary phases A12Cu12Sn21 (A = Na, K).

PubMed

Stegmaier, Saskia; Fässler, Thomas F

2011-12-14

The synthesis and crystal structure of the first ternary A-Cu-Sn intermetallic phases for the heavier alkali metals A = Na to Cs is reported. The title compounds A(12)Cu(12)Sn(21) show discrete 33-atom intermetalloid Cu-Sn clusters {Sn@Cu(12)@Sn(20)}, which are composed of {Sn(20)} pentagonal dodecahedra surrounding {Cu(12)} icosahedra with single Sn atoms at the center. Na(12)Cu(12)Sn(21) and K(12)Cu(12)Sn(21) were characterized by single-crystal XRD studies, and the successful synthesis of analogous A-Cu-Sn compounds with A = Rb and Cs is deduced from powder XRD data. The isotypic A(12)Cu(12)Sn(21) phases crystallize in the cubic space group Pn ̅3m (No. 224), with the Cu-Sn clusters adopting a face centered cubic arrangement. A formal charge of 12- can be assigned to the {Sn@Cu(12)@Sn(20)} cluster unit, and the interpretation of the title compounds as salt-like intermetallic phases featuring discrete anionic intermetalloid [Sn@Cu(12)@Sn(20)](12-) clusters separated by alkali metal cations is supported by electronic structure calculations. For both Na(12)Cu(12)Sn(21) and K(12)Cu(12)Sn(21), DFT band structure calculations (TB-LMTO-ASA) reveal a band gap. The discrete [Sn@Cu(12)@Sn(20)](12-) cluster is analyzed in consideration of the molecular orbitals obtained from hybrid DFT calculations (Gaussian 09) for the cluster anion. The [Sn@Cu(12)@Sn(20)](12-) cluster MOs can be classified with labels indicating the numbers of radial and angular nodes, in the style of spherical shell models of cluster bonding. © 2011 American Chemical Society

Anti-inflammatory and anti-bacterial activity, and cytotoxicity of halloysite surfaces.

PubMed

Cervini-Silva, Javiera; Nieto-Camacho, Antonio; Palacios, Eduardo; Montoya, José Ascención; Gómez-Vidales, Virginia; Ramírez-Apán, María Teresa

2013-11-01

Halloysite is a naturally-occurring nanomaterial occurring in the thousands of tons and that serves as biomaterial, with applications in the areas of biotechnology, pharmaceutical, and medical research. This study reports on the anti-inflammatory, cytotoxic, and anti-oxidant activity of halloysite Jarrahdale (collected at ∼ 45 km SE of Perth, Western Australia; JA), Dragon Mine (provided by Natural Nano Inc., Rochester, New York; NA), and Kalgoorie Archean (collected at Siberia, ∼ 85km NW of Kalgoorlie, West Australia; PA). Prior to biological testing, halloysites were characterized by 27Al and 29Si Nuclear Magnetic Resonance Spectroscopy, the anti-inflammatory activity was determined by (a) the mouse ear edema method, using 12-o-tetradecanoylphorbol-13-acetate (TPA) as anti-inflammatory agent; and (b) the myeloperoxidase enzymatic activity method (MPO). Cell viability was determined using the MTT method. Sample characterization by NMR method showed similar symmetry and atomic environments, with no evidence of distortion(s) due to shiftings in atomic ordering or electron density. The anti-inflammatory activity followed the order: PA>JA>NA, and remained invariant with time. Prolonged anti-inflammatory activity related inversely to surface area and lumen space. The low extent of infiltration at shorter reaction times confirmed a limiting number of active surface sites. EPR intensity signals followed the order: JA>NA>PA. The poor stabilization of RO species in PA suspensions was explained by tube alignment provoking occlusion, thus limiting transfer of H(+) or e(-) from-and-to the surface, and decreases in acidity associated to Al(oct). Cell viability (%) varied from one surface to the other, PA(92.3 ± 6.0), JA(84.9 ± 7.8), and NA(78.0 ± 5.6), but related directly to SBET values. Copyright © 2013 Elsevier B.V. All rights reserved.

Order–Disorder Transitions and Superionic Conductivity in the Sodium nido -Undeca(carba)borates

DOE PAGES

Tang, Wan Si; Dimitrievska, Mirjana; Stavila, Vitalie; ...

2017-11-20

The salt compounds NaB 11H 14, Na-7-CB10H13, Li-7-CB 10H 13, Na-7,8-C 2B 9H 12, and Na-7,9-C 2B 9H 12 all contain geometrically similar, monocharged, nido-undeca(carba)borate anions (i.e., truncated icosohedral-shaped clusters constructed of only 11 instead of 12 {B-H} + {C-H} vertices and an additional number of compensating bridging and/or terminal H atoms). We used first-principles calculations, X-ray powder diffraction, differential scanning calorimetry, neutron vibrational spectroscopy, neutron elastic-scattering fixed-window scans, quasielastic neutron scattering, and electrochemical impedance measurements to investigate their structures, bonding potentials, phase-transition behaviors, anion orientational mobilities, and ionic conductivities compared to those of their closo-poly(carba)borate cousins. All exhibited order-disordermore » phase transitions somewhere between room temperature and 375 K. All disordered phases appear to possess highly reorientationally mobile anions (> ~10 10 jumps s -1 above 300 K) and cation-vacancy-rich, close-packed or body-center-cubic-packed structures [like previously investigated closo-poly(carba)borates]. Moreover, all disordered phases display superionic conductivities but with generally somewhat lower values compared to those for the related sodium and lithium salts with similar monocharged 1-CB 9H 10- and CB 11H 12- closo-carbaborate anions. This study significantly expands the known toolkit of solid-state, poly(carba)borate-based salts capable of superionic conductivities and provides valuable insights into the effect of crystal lattice, unit cell volume, number of carbon atoms incorporated into the anion, and charge polarization on ionic conductivity.« less

Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly

DOE PAGES

Mantha, Sriteja; McDaniel, Jesse G.; Perroni, Dominic V.; ...

2016-12-27

Gemini surfactants comprise two single-tailed surfactants connected by a linker at or near the hydrophilic headgroup. They display a variety of water concentration-dependent lyotropic liquid crystal (LLC) morphologies that are sensitive to surfactant molecular structure, and na- ture of the headgroups and counterions. Recently, an interesting dependence of the aqueous phase behavior on the length of the linker has been discovered; odd-numbered linker length surfactants exhibit characteristically different phase diagrams than even-numbered linker sur- factants. In this work, we investigate this “odd/even effect” using computer simulations, focusing on experimentally studied gemini dicarboxylates with Na + counterions, 7 non-terminal carbon atomsmore » in the tails, and either 3, 4, 5, or 6 carbon atoms in the linker (denoted Na-73, Na-74, Na-75, and Na-76 respectively). We find that the relative electrostatic repulsion be- tween headgroups in the different morphologies is correlated with qualitative features of the experimental phase diagrams, predicting destabilization of hexagonal phases as the cylinders pack close together at low water content. Significant differences in the relative headgroup ori- entations of Na-74 and Na-76 compared to Na-73 and Na-75 surfactants lead to differences in linker-linker packing, and long-range headgroup/headgroup electrostatic repulsion, which affects the delicate electrostatic balance between hexagonal and gyroid phases. Finally, much of the fundamental insight presented in this work is enabled by the ability to computationally construct and analyze metastable phases that are not observable in experiments.« less

Electron scattering in graphene with adsorbed NaCl nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Drabińska, Aneta, E-mail: Aneta.Drabinska@fuw.edu.pl; Kaźmierczak, Piotr; Bożek, Rafał

2015-01-07

In this work, the results of contactless magnetoconductance and Raman spectroscopy measurements performed for a graphene sample after its immersion in NaCl solution were presented. The properties of the immersed sample were compared with those of a non-immersed reference sample. Atomic force microscopy and electron spin resonance experiments confirmed the deposition of NaCl nanoparticles on the graphene surface. A weak localization signal observed using contactless magnetoconductance showed the reduction of the coherence length after NaCl treatment of graphene. Temperature dependence of the coherence length indicated a change from ballistic to diffusive regime in electron transport after NaCl treatment. The mainmore » inelastic scattering process was of the electron-electron type but the major reason for the reduction of the coherence length at low temperatures was additional, temperature independent, inelastic scattering. We associate it with spin flip scattering, caused by NaCl nanoparticles present on the graphene surface. Raman spectroscopy showed an increase in the D and D′ bands intensities for graphene after its immersion in NaCl solution. An analysis of the D, D′, and G bands intensities proved that this additional scattering is related to the decoration of vacancies and grain boundaries with NaCl nanoparticles, as well as generation of new on-site defects as a result of the decoration of the graphene surface with NaCl nanoparticles. The observed energy shifts of 2D and G bands indicated that NaCl deposition on the graphene surface did not change carrier concentration, but reduced compressive biaxial strain in the graphene layer.« less

The reaction mechanism of SnSb and Sb thin film anodes for Na-ion batteries studied by X-ray diffraction, 119Sn and 121Sb Mössbauer spectroscopies

DOE PAGES

Baggetto, Loïc; Hah, Hien-Yoong; Jumas, Jean-Claude; ...

2014-06-01

The electrochemical reaction of Sb and SnSb anode materials with Na results in the formation of amorphous materials. To understand the resulting phases and electrochemical capacities we studied the reaction products local order using 119Sn and 121Sb Mössbauer spectroscopies in conjunction with measurements performed on model powder compounds of Na-Sn and Na-Sb to further clarify the reactions steps. For pure Sb the discharge (sodiation) starts with the formation of an amorphous phase composed of atomic environments similar to those found in NaSb, and proceeds further by the formation of environments similar to that present in Na 3Sb. The reversible reactionmore » takes place during a large portion of the charge process. At full charge the anode material still contains a substantial fraction of Na, which explains the lack of recrystallization into crystalline Sb. The reaction of SnSb yields Na 3Sb crystalline phase at full discharge at higher temperatures (65 and 95°C) while the room temperature reaction yields amorphous compounds. The electrochemically-driven, solid-state amorphization reaction occurring at room temperature is governed by the simultaneous formation of Na-coordinated Sn and Sb environments, as monitored by the decrease (increase) of the 119Sn ( 121Sb) Mössbauer isomer shifts. Overall, the monitoring of the hyperfine parameters enables to correlate the changes in Na content to the individual Sn and Sb local chemical environments.« less

ISOTROPIC INELASTIC COLLISIONS IN A MULTITERM ATOM WITH HYPERFINE STRUCTURE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belluzzi, Luca; Landi Degl’Innocenti, Egidio; Bueno, Javier Trujillo

2015-10-10

A correct modeling of the scattering polarization profiles observed in some spectral lines of diagnostic interest, the sodium doublet being one of the most important examples, requires taking hyperfine structure (HFS) and quantum interference between different J-levels into account. An atomic model suitable for taking these physical ingredients into account is the so-called multiterm atom with HFS. In this work, we introduce and study the transfer and relaxation rates due to isotropic inelastic collisions with electrons, which enter the statistical equilibrium equations (SEE) for the atomic density matrix of this atomic model. Under the hypothesis that the electron–atom interaction ismore » described by a dipolar operator, we provide useful relations between the rates describing the transfer and relaxation of quantum interference between different levels (whose numerical values are in most cases unknown) and the usual rates for the atomic level populations, for which experimental data and/or approximate theoretical expressions are generally available. For the particular case of a two-term atom with HFS, we present an analytical solution of the SEE for the spherical statistical tensors of the upper term, including both radiative and collisional processes, and we derive the expression of the emission coefficient in the four Stokes parameters. Finally, an illustrative application to the Na i D{sub 1} and D{sub 2} lines is presented.« less

Studies on mass attenuation coefficient, effective atomic number and electron density of some thermoluminescent dosimetric compounds

NASA Astrophysics Data System (ADS)

Önder, P.; Turşucu, A.; Demir, D.; Gürol, A.

2012-12-01

Mass attenuation coefficient, μm , effective atomic number, Zeff, and effective electron density, Nel, were determined experimentally and theoretically for some thermoluminescent dosimetric (TLD) compounds such as MgSO4, CdSO4, Al2O3, Mg2SiO4, ZnSO4, CaSO4, CaF2, NaSO4, Na4P2O7, Ca5F(PO4)3, SiO2, CaCO3 and BaSO4 at 8.04, 8.91, 13.37, 14.97, 17.44, 19.63, 22.10, 24.90, 30.82, 32.06, 35.40, 36.39, 37.26, 43.74, 44.48, 50.38, 51.70, 53.16, 80.99, 276.40, 302.85, 356.01, 383.85 and 661.66 keV photon energies by using an HPGe detector with a resolution of 182 eV at 5.9 keV. The theoretical mass attenuation coefficients were estimated using mixture rule. The calculated values were compared with the experimental values for all compounds. Good agreement has been observed between experimental and theoretical values within experimental uncertainties.

Studies for the Loss of Atomic and Molecular Species from Io

NASA Technical Reports Server (NTRS)

Combi, Michael R.

1997-01-01

The general objective of this project has been to advance our theoretical understanding of Io's atmosphere and how various atomic and molecular species are lost from this atmosphere and are distributed in the circumplanetary environment of Jupiter. The scientific objectives of the larger collaborative program between AER, Inc., and the University of Michigan have been to undertake theoretical modeling studies to simulate the distributions of the exospheric gases in Io's corona and extended clouds, to investigate the importance of the various physical processes that shape their relative abundances, and with these tools to analyze observations of O, S and Na obtained by four observers: M.A. McGrath of the Space Telescope Science Institute and G.E. Ballester of the University of Michigan who each have obtained Hubble Space Telescope observations of O and S near Io, F. Scherb who continues an effort to obtain 6300 A OI observations as part of the University of Wisconsin Fabry-Perot program, and N.M. Schneider of the University of Colorado who obtained an extensive set of spectral and spatial observations of the Na emission near Io in the D-lines.

Metallic elements (Ca, Hg, Fe, K, Mg, Mn, Na, Zn) in the fruiting bodies of Boletus badius.

PubMed

Kojta, Anna K; Falandysz, Jerzy

2016-06-01

The aim of this study was to investigate and compare the levels of eight metallic elements in the fruiting bodies of Bay Bolete (Boletus badius; current name Imleria badia) collected from ten sites in Poland to understand better the value of this popular mushroom as an organic food. Bay Bolete fruiting bodies were collected from the forest area near the towns and villages of Kętrzyn, Poniatowa, Bydgoszcz, Pelplin, Włocławek, Żuromin, Chełmno, Ełk and Wilków communities, as well as in the Augustów Primeval Forest. Elements such as Ca, Fe, K, Mg, Mn, Na and Zn were analyzed by inductively coupled plasma atomic emission spectroscopy (ICP-OES), and mercury by cold vapor atomic absorption spectrometry (CV-AAS). This made it possible to assess the nutritional value of the mushroom, as well as possible toxicological risks associated with its consumption. The results were subjected to statistical analysis (Kruskal-Wallis test, cluster analysis, principal component analysis). Copyright © 2016 Elsevier Ltd. All rights reserved.

Effects of weakly coupled and dense quantum plasmas environments on charge exchange and ionization processes in Na+ + Rb(5s) atom collisions

NASA Astrophysics Data System (ADS)

Pandey, Mukesh Kumar; Lin, Yen-Chang; Ho, Yew Kam

2017-02-01

The effects of weakly coupled or classical and dense quantum plasmas environment on charge exchange and ionization processes in Na+ + Rb(5s) atom collision at keV energy range have been investigated using classical trajectory Monte Carlo (CTMC) method. The interaction of three charged particles are described by the Debye-Hückel screen potential for weakly coupled plasma, whereas exponential cosine-screened Coulomb potential have been used for dense quantum plasma environment and the effects of both conditions on the cross sections are compared. It is found that screening effects on cross sections in high Debye length condition is quite small in both plasma environments. However, enhanced screening effects on cross sections are observed in dense quantum plasmas for low Debye length condition, which becomes more effective while decreasing the Debye length. Also, we have found that our calculated results for plasma-free case are comparable with the available theoretical results. These results are analyzed in light of available theoretical data with the choice of model potentials.

Alkali-Metal-Mediated Magnesiations of an N-Heterocyclic Carbene: Normal, Abnormal, and "Paranormal" Reactivity in a Single Tritopic Molecule.

PubMed

Martínez-Martínez, Antonio J; Fuentes, M Ángeles; Hernán-Gómez, Alberto; Hevia, Eva; Kennedy, Alan R; Mulvey, Robert E; O'Hara, Charles T

2015-11-16

Herein the sodium alkylmagnesium amide [Na4Mg2(TMP)6(nBu)2] (TMP=2,2,6,6-tetramethylpiperidide), a template base as its deprotonating action is dictated primarily by its 12 atom ring structure, is studied with the common N-heterocyclic carbene (NHC) IPr [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]. Remarkably, magnesiation of IPr occurs at the para-position of an aryl substituent, sodiation occurs at the abnormal C4 position, and a dative bond occurs between normal C2 and sodium, all within a 20 atom ring structure accommodating two IPr(2-). Studies with different K/Mg and Na/Mg bimetallic bases led to two other magnesiated NHC structures containing two or three IPr(-) monoanions bound to Mg through abnormal C4 sites. Synergistic in that magnesiation can only work through alkali-metal mediation, these reactions add magnesium to the small cartel of metals capable of directly metalating a NHC. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Studies for the Loss of Atomic and Molecular Species from IO

NASA Technical Reports Server (NTRS)

Combi, Michael R.

1999-01-01

The general objective of this project has been to advance our theoretical understanding of lo's atmosphere and how various atomic and molecular species are lost from this atmosphere and are distributed in the circumplanetary environment of Jupiter. This grant has provided support for the activities of Dr. Michael Combi at the University of Michigan to serve as a small part in collaboration with a larger project awarded to Atmospheric & Environmental Research, Inc., with primary principal investigator Dr. William H. Smyth. Dr. Combi is the Principal Investigator and Project Manager for the Michigan grant NAG5-6187. This Michigan grant has provided for a continuation of a collaboration between Drs. Smyth and Combi in related efforts beginning in 1981, and with the object to develop and apply sophisticated theoretical models to interpret and to relate a number of new and exciting observations for the atmospheric gases of the satellite. The ability to interpret and then to relate through the theoretical fabric a number of these otherwise independent observations are a central strength of this program. This comprehensive approach provides a collective power, extracting more from the sum of the parts and seeing beyond various limitations that are inherent in any one observation. Although the approach is designed to unify, the program is divided into well-defined studies for the likely dominant atmospheric gases involving species of the SO2 family (SO2, SO, O2, S and O) and for the trace atmospheric gas atomic sodium and a likely escaping molecular ion NaX(+) (where Na(X) is the atmospheric molecule and X represents one or more atoms).Attachments: IO's sodium corona and spatially cloud: a consistent flux speed distribution. and Io's plasma environment during the Galileo flyby: global three-dimensional MHD modeling with adaptive mesh refinement.

Periodic trends in bond dissociation energies. A theoretical study.

PubMed

Mó, Otilia; Yáñez, Manuel; Eckert-Maksić, Mirjana; Maksić, Zvonimir B; Alkorta, Ibón; Elguero, José

2005-05-19

Bond dissociation energies (BDEs) of all possible A-X single bonds involving the first- and second-row atoms, from Li to Cl, where the free valences are saturated by hydrogens, have been estimated through the use of the G3-theory and at the B3LYP/6-311+G(3df,2pd)//B3LYP/6-31G(2df,p) DFT level of theory. BDEs exhibit a periodical behavior. The A-X (A = Li, Be, B, Na, Mg, Al, and Si) BDEs show a steady increase along the first and the second row of the periodic table as a function of the atomic number Z(X). For A-X bonds involving electronegative atoms (A = C, N, O, F, P, S, and Cl) the bond energies achieve a maximum around Z(X) = 5. The same behavior is observed when BDEs are plotted against the electronegativity chi(X) of the atom X. Thus, for A-X bonds (A = Li, Be, B, Na, Mg, Al, Si), the BDEs for a fixed A increases, grosso modo, as the electronegativity differences between X and A increase, with some exceptions, which reflect the differences in the relaxation energies of the radicals produced upon the bond cleavage. A similar trend, albeit less pronounced, is found for single A-X bonds, where A = C, N, O, F, P, S, and Cl. However, there is an additional feature embodied in the enhancement of the strength of the A-boron bonds due to the ability of boron to act as a strong electron acceptor. The trends in bond lengths and charge densities at the bond critical points are in line with the aforementioned behavior.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kagan, D. N., E-mail: d.n.kagan@mtu-net.ru; Krechetova, G. A.; Shpil'rain, E. E.

A detailed procedural analysis is given and results of implementation of the new version of the effusion method for determining the Gibbs energy (thermodynamic activity) of binary and ternary systems of alkali metals Cs-Na, K-Na, Cs-K, and Cs-K-Na are presented. The activity is determined using partial pressures of the components measured according the effusion method by the intensity of their atomic beams. The pressure range used in the experiment is intermediate between the Knudsen and hydrodynamic effusion modes. A generalized version of the effusion method involves the pressure range beyond the limits of the applicability of the Hertz-Knudsen equation. Employmentmore » of this method provides the differential equation of chemical thermodynamics; solution of this equation makes it possible to construct the Gibbs energy in the range of temperatures 400 {<=} T {<=} 1200 K and concentrations 0 {<=} x{sub i} {<=} 1.« less

Atomic gas in debris discs

NASA Astrophysics Data System (ADS)

Hales, Antonio S.; Barlow, M. J.; Crawford, I. A.; Casassus, S.

2017-04-01

We have conducted a search for optical circumstellar absorption lines in the spectra of 16 debris disc host stars. None of the stars in our sample showed signs of emission line activity in either Hα, Ca II or Na I, confirming their more evolved nature. Four stars were found to exhibit narrow absorption features near the cores of the photospheric Ca II and Na I D lines (when Na I D data were available). We analyse the characteristics of these spectral features to determine whether they are of circumstellar or interstellar origins. The strongest evidence for circumstellar gas is seen in the spectrum of HD 110058, which is known to host a debris disc observed close to edge-on. This is consistent with a recent ALMA detection of molecular gas in this debris disc, which shows many similarities to the β Pictoris system.

Enhancing the blue shift of SHG signal in GaSe:B/Ce crystal

NASA Astrophysics Data System (ADS)

Karatay, Ahmet; Yuksek, Mustafa; Ertap, Hüseyin; Elmali, Ayhan; Karabulut, Mevlut

2018-02-01

The influence of Ce3+ on the wavelength of second harmonic generation (SHG) signal in boron doped GaSe crystals have been investigated. We found that by substitution of Ce3+ with B3+, SHG signal shifted to lower wavelength. In addition, the nonlinear absorption (NA) properties and ultrafast dynamics of pure, 1 at.% B3+ and 0.5 at.% B3++ 0.5 at.% Ce3+ doped GaSe crystals have been studied by open aperture Z-scan and ultrafast pump probe spectroscopy techniques. From the open aperture Z-scan experiments we observed that all of the crystals showed nonlinear absorption (NA). However, pump-probe experiments revealed that when GaSe crystal is doped, the NA signal turns into a bleaching signal with different lifetimes depending on the type and concentration of the dopant atoms.

Strongly-correlated crystal-field approach to heavy-fermion compounds and to 3d oxides

NASA Astrophysics Data System (ADS)

Radwanski, Ryszard; Ropka, Zofia

2005-03-01

The description of electronic and magnetic properties of real compounds like LaMnO3, LaCoO3, Na2V3O7, FeO, NdAl2 and ErNi5 as well as heavy-fermion superconductor UPd2Al3 and heavy-fermion metal YbRh2Si2, both zero-temperature ground state properties and thermodynamics, will be presented pointing out the existence of a discrete atomic-like low-energy, in the meV scale, electronic structure. This low-energy many-electron discrete atomic-like electronic structure is governed by very strong electron correlations, predominantly on-site, by the intra-atomic spin-orbit coupling and by details of the local surrounding (crystal-field interactions), but later is modified by inter-site interactions. Our studies indicate that there is the highest time to ``unquench'' the orbital moment in solid state physics in description of 3d-/4f-/5f-atom containing compounds and that heavy-fermion phenomena are of the relativistic origin.

First-principles study on interlayer state in alkali and alkaline earth metal atoms intercalated bilayer graphene

NASA Astrophysics Data System (ADS)

Kaneko, Tomoaki; Saito, Riichiro

2017-11-01

Energetics and electronic structures of alkali metal (Li, Na, K, Rb, and Cs) and alkaline earth metal (Be, Mg, Ca, Sr, and Ba) atoms intercalated bilayer graphene are systematically investigated using first-principles calculations based on density functional theory. Formation of alkali and alkaline earth metal atoms intercalated bilayer graphene is exothermic except for Be and Mg. The interlayer state between two graphene layers is occupied for K, Rb, Cs, Ca, Sr, and Ba. We find that the energetic position of the interlayer states between bilayer graphene monotonically shifts downward with increasing of interlayer distance. The interlayer distances of more than 4.5 Å and 4.0 Å, respectively, are necessary for the occupation of the interlayer state in bilayer graphene for alkali and alkaline earth metal atoms, which is almost independent of the intercalant metal species. We discuss the relevance to occurrence of superconductivity for the metal intercalated bilayer graphene in terms of the occupation of the interlayer state and the phonon frequency of metal ions.

K(3)TaF(8) from laboratory X-ray powder data.

PubMed

Smrcok, Lubomír; Cerný, Radovan; Boca, Miroslav; Macková, Iveta; Kubíková, Blanka

2010-02-01

The crystal structure of tripotassium octafluoridotantalate, K(3)TaF(8), determined from laboratory powder diffraction data by the simulated annealing method and refined by total energy minimization in the solid state, is built from discrete potassium cations, fluoride anions and monocapped trigonal-prismatic [TaF(7)](2-) ions. All six atoms in the asymmetric unit are in special positions of the P6(3)mc space group: the Ta and one F atom in the 2b (3m) sites, the K and two F atoms in the 6c (m) sites, and one F atom in the 2a (3m) site. The structure consists of face-sharing K(6) octahedra with a fluoride anion at the center of each octahedron, forming chains of composition [FK(3)](2+) running along [001] with isolated [TaF(7)](2-) trigonal prisms in between. The structure of the title compound is different from the reported structure of Na(3)TaF(8) and represents a new structure type.

SEM and AFM Studies of Two-Phase Magnetic Alkali Borosilicate Glasses

PubMed Central

Tomkovich, M.; Nacke, B.; Filimonov, A.; Alekseeva, O.; Vanina, P.; Nizhankovskii, V.

2017-01-01

The morphology and composition of four types of two-phase alkali borosilicate glasses with magnetic atoms prepared by inductive melting have been studied. The results of scanning electron microscopy point to uniform distribution of Na, Si, and O atoms in these samples while magnetic iron atoms form ball-shaped agglomerates. The magnetic properties of these agglomerates have been confirmed by magnetic force microscopy. Atomic force microscopy had shown that in these samples two different morphological structures, drop-like and dendrite net, are formed. The formation of dendrite-like structure is a necessary condition for production of porous magnetic glasses. The obtained results allow us to optimize the melting and heat treatment processes leading to production of porous alkali borosilicate glasses with magnetic properties. The first results for nanocomposite materials on the basis of magnetic glasses containing the embedded ferroelectrics KH2PO4 demonstrate the effect of applied magnetic field on the ferroelectric phase transition. PMID:28428976

An atomic and molecular fluid model for efficient edge-plasma transport simulations at high densities

NASA Astrophysics Data System (ADS)

Rognlien, Thomas; Rensink, Marvin

2016-10-01

Transport simulations for the edge plasma of tokamaks and other magnetic fusion devices requires the coupling of plasma and recycling or injected neutral gas. There are various neutral models used for this purpose, e.g., atomic fluid model, a Monte Carlo particle models, transition/escape probability methods, and semi-analytic models. While the Monte Carlo method is generally viewed as the most accurate, it is time consuming, which becomes even more demanding for device simulations of high densities and size typical of fusion power plants because the neutral collisional mean-free path becomes very small. Here we examine the behavior of an extended fluid neutral model for hydrogen that includes both atoms and molecules, which easily includes nonlinear neutral-neutral collision effects. In addition to the strong charge-exchange between hydrogen atoms and ions, elastic scattering is included among all species. Comparisons are made with the DEGAS 2 Monte Carlo code. Work performed for U.S. DoE by LLNL under Contract DE-AC52-07NA27344.

Positron total scattering cross-sections for alkali atoms

NASA Astrophysics Data System (ADS)

Sinha, Nidhi; Singh, Suvam; Antony, Bobby

2018-01-01

Positron-impact total scattering cross-sections for Li, Na, K, Rb, Cs and Fr atoms are calculated in the energy range from 5-5000 eV employing modified spherical complex optical potential formalism. The main aim of this work is to apply this formalism to the less studied positron-target collision systems. The results are compared with previous theoretical and experimental data, wherever available. In general, the present data show overall agreement and consistency with other results. Furthermore, we have done a comparative study of the results to investigate the effect of atomic size on the cross-sections as we descend through the group in the periodic table. We have also plotted a correlation graph of the present total cross-sections with polarizability and number of target electrons. The two correlation plots confirm the credibility and consistency of the present results. Besides, this is the first theoretical attempt to report positron-impact total cross-sections of alkali atoms over such a wide energy range.

Ultrahigh Storage and Fast Diffusion of Na and K in Blue Phosphorene Anodes.

PubMed

Mukherjee, Sankha; Kavalsky, Lance; Singh, Chandra Veer

2018-03-14

In the wake of blue phosphorene's (BP) computational discovery and experimental realization, it has emerged as a versatile material with interesting optical, electrical, and mechanical properties. In this study, using first principles density functional theory calculations, we have investigated the adsorption and diffusion of Na and K over monolayer BP to assess its suitability as Na-ion and K-ion battery anodes. The optimized adsorption energies were found to be -0.96 eV for Na and -1.54 eV for K, which are sufficiently large to ensure stability and safety during operation. In addition, BP could adsorb Na and K atoms up to a stoichiometric ratio of 1:1 which yields a high storage capacity of 865 mA h/g for both adatom species. Through examination of the electronic structure and projected density of states of BP as a function of Na/K concentration, we predict that the band gap of the system increasingly shrinks, and in the case of maximum K adsorption, the band gap diminishes completely. Additionally, the diffusion of Na and K over BP is observed to be ultrafast, especially for K, and anisotropic with modest energy barriers of 0.11 and 0.093 eV for Na and K, respectively. Building upon these findings, we employed vibrational analysis techniques with transition state theory to incorporate kinetic effects and predicted a diffusivity of 7.2 × 10 -5 cm 2 /s for Na and 8.58 × 10 -5 cm 2 /s for K on BP. Given these advantages, that is, ultrahigh capacity, electrical conductivity, and high Na/K diffusivity, we conclude that BP can be considered as an excellent candidate for anodes in Na- and K-ion batteries.

Complete Al-SI Order in Scapolite Me[subscript 37.5], Ideally Ca[subscript 3]Na[subscript 5][Al[subscript 8]Si[subscript 16]O[subscript 48

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antao, Sytle M.; Hassan, Ishmael; West Indies)

2011-09-06

The structure of an intermediate scapolite (Me{sub 36.6}) from Lake Clear, Ontario, was obtained using synchrotron high-resolution powder X-ray diffraction (HRPXRD) data and Rietveld structure refinement in space group P4{sub 2}/n. The chemical formula obtained by electron microprobe is Na{sub 2.19}Ca{sub 1.35}K{sub 0.16}[Al{sub 3.95}Si{sub 8.05}O{sub 24}]Cl{sub 0.55}(CO{sub 3}){sub 0.41}(SO{sub 4}){sub 0.04}, equivalent to Me{sub 36.6}. The unit-cell parameters are a 12.07899(1), c 7.583467(9) {angstrom}, and V 1106.443(2) {angstrom}{sup 3}. The average distances are = 1.617(1) {angstrom}, = 1.744(1) {angstrom}, and = 1.601(1) {angstrom}. Therefore, the T1 and T3 sites contain only Si atoms, and the T2 sitemore » contains only Al atoms, so the Al and Si atoms are completely ordered. Complete Al-Si order was predicted for Me{sub 37.5}, ideally Ca{sub 3}Na{sub 5}[Al{sub 8}Si{sub 16}O{sub 48}]Cl(CO{sub 3}), and is confirmed in this study. Antiphase domain boundaries (APBs) in scapolite cannot arise from Al-Si order because the average distances indicate complete Al-Si order in Me{sub 36.6}. If APBs were to arise from Al-Si order, switching of the T sites across the APBs will occur, and complete Al-Si order cannot be observed. Therefore, Al-Si order, which is present to various extents across the scapolite series, can be ruled out as the cause for the APBs. Order involving Cl and CO{sub 3} is the cause for the APBs in scapolite.« less

Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study.

PubMed

Bučko, Tomáš; Šimko, František

2018-02-14

Ab initio molecular dynamics simulations in an NpT ensemble have been performed to study the role of alkaline metal cations (Me = Li, Na, K, Rb) on the structure and vibrational properties of melts of Me-cryolites (Me 3 AlF 6 ) at T = 1300 K. In all melts examined in this work, the species AlF 5 2- has been found to be formed at the highest abundance [from 58% (Li) to 70% (Na)] among the Al-containing anionic clusters. The concentration of clusters AlF 4 - increases with the size of cations while that of anions AlF 6 3- follows the opposite trend and it becomes negligible in the melts of the K- and Rb-cryolites. The computed percentage of the Al atoms participating in the formation of dimers Al 2 F m 6-m bridged via common F atoms is significant only in the case of Li- and Na-cryolites (16% and 10%, respectively) and the formation of even larger aggregates is found to be unlikely in all four melts. The percentage of the F atoms that are not bound to Al is ∼20% in all four melts and the ions formed by Me + and F - are found to be only short-lived. Vibrational analysis has been performed using the velocity autocorrelation functions computed for the Cartesian and selected internal coordinates describing Raman-active symmetric stretching vibrations of different AlF n species. The results of vibrational analysis allowed us to identify trends in the variation of positions and shapes of peaks corresponding to the anionic fragments AlF 4 - , AlF 5 2- , and AlF 6 3- with the size of cations, and these trends are found to be consistent with those deduced from the available Raman spectroscopy experiments. Our findings represent a new insight into the properties of cryolite melts, which will be useful for the interpretation of experimental data.

Long-Term Effects of Radiation Exposure and Metabolic Status on Telomere Length of Peripheral Blood T Cells in Atomic Bomb Survivors.

PubMed

Yoshida, Kengo; Misumi, Munechika; Kubo, Yoshiko; Yamaoka, Mika; Kyoizumi, Seishi; Ohishi, Waka; Hayashi, Tomonori; Kusunoki, Yoichiro

2016-10-01

In a series of studies of atomic bomb survivors, radiation-dose-dependent alterations in peripheral T-cell populations have been reported. For example, reduced size in naïve T-cell pools and impaired proliferation ability of T cells were observed. Because these alterations are also generally observed with human aging, we hypothesized that radiation exposure may accelerate the aging process of the T-cell immune system. To further test this hypothesis, we conducted cross-sectional analyses of telomere length, a hallmark of cellular aging, of naïve and memory CD4 T cells and total CD8 T cells in the peripheral blood of 620 atomic bomb survivors as it relates to age and radiation dose, using fluorescence in situ hybridization with flow cytometry. Since telomere shortening has been recently demonstrated in obesity-related metabolic abnormalities and diseases, the modifying effects of metabolic status were also examined. Our results indicated nonlinear relationships between T-cell telomere length and prior radiation exposure, i.e., longer telomeres with lower dose exposure and a decreasing trend of telomere length with individuals exposed to doses higher than 0.5 Gy. There were associations between shorter T-cell telomeres and higher hemoglobin Alc levels or fatty liver development. In naïve and memory CD4 T cells, radiation dose and high-density lipoprotein (HDL) cholesterol were found to positively interact with telomere length, suggesting that the decreasing trend of telomere length from a higher radiation dose was less conspicuous in individuals with a higher HDL cholesterol. It is therefore likely that radiation exposure perturbs T-cell homeostasis involving telomere length maintenance by multiple biological mechanisms, depending on dose, and that long-term-radiation-induced effects on the maintenance of T-cell telomeres may be modified by the subsequent metabolic conditions of individuals.

Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study

NASA Astrophysics Data System (ADS)

Bučko, Tomáš; Šimko, František

2018-02-01

Ab initio molecular dynamics simulations in an NpT ensemble have been performed to study the role of alkaline metal cations (Me = Li, Na, K, Rb) on the structure and vibrational properties of melts of Me-cryolites (Me3AlF6) at T = 1300 K. In all melts examined in this work, the species AlF52 - has been found to be formed at the highest abundance [from 58% (Li) to 70% (Na)] among the Al-containing anionic clusters. The concentration of clusters AlF4- increases with the size of cations while that of anions AlF63 - follows the opposite trend and it becomes negligible in the melts of the K- and Rb-cryolites. The computed percentage of the Al atoms participating in the formation of dimers Al2Fm6 -m bridged via common F atoms is significant only in the case of Li- and Na-cryolites (16% and 10%, respectively) and the formation of even larger aggregates is found to be unlikely in all four melts. The percentage of the F atoms that are not bound to Al is ˜20% in all four melts and the ions formed by Me+ and F- are found to be only short-lived. Vibrational analysis has been performed using the velocity autocorrelation functions computed for the Cartesian and selected internal coordinates describing Raman-active symmetric stretching vibrations of different AlFn species. The results of vibrational analysis allowed us to identify trends in the variation of positions and shapes of peaks corresponding to the anionic fragments AlF4-, AlF52 -, and AlF63 - with the size of cations, and these trends are found to be consistent with those deduced from the available Raman spectroscopy experiments. Our findings represent a new insight into the properties of cryolite melts, which will be useful for the interpretation of experimental data.

NLTE atomic kinetics modeling in ICF target simulations

NASA Astrophysics Data System (ADS)

Patel, Mehul V.; Mauche, Christopher W.; Scott, Howard A.; Jones, Ogden S.; Shields, Benjamin T.

2017-10-01

Radiation hydrodynamics (HYDRA) simulations using recently developed 1D spherical and 2D cylindrical hohlraum models have enabled a reassessment of the accuracy of energetics modeling across a range of NIF target configurations. Higher-resolution hohlraum calculations generally find that the X-ray drive discrepancies are greater than previously reported. We identify important physics sensitivities in the modeling of the NLTE wall plasma and highlight sensitivity variations between different hohlraum configurations (e.g. hohlraum gas fill). Additionally, 1D capsule only simulations show the importance of applying a similar level of rigor to NLTE capsule ablator modeling. Taken together, these results show how improved target performance predictions can be achieved by performing inline atomic kinetics using more complete models for the underlying atomic structure and transitions. Prepared by LLNL under Contract DE-AC52-07NA27344.

[Sodium, potassium and calcium content in regional dishes consumed in Sonora, Mexico].

PubMed

Grijalva Haro, M I; Valencia, M E; Wyatt, J

1990-06-01

The content of sodium, potassium and calcium was determined in 15 regional dishes, by atomic absorption spectrophotometry. The Na:K ratio was high in most of the dishes due to the high sodium content and low content of potassium found. The higher sources of the studied minerals were "tortilla de harina" with 1,372.8 mg/100 g of sodium; "chorizo con papas" with 466 mg/100 g of potassium, and "calabacitas con queso" with 244.1 mg/100 g of calcium. Two of the dishes considered as desserts, "capirotada" and "arroz con leche" showed the lowest Na:K ratio (0.66 and 0.81, respectively).

Microscopic structure and properties of discrete water layer in Na-exchanged montmorillonite.

PubMed

Emmerich, Katja; Koeniger, Franz; Kaden, Heike; Thissen, Peter

2015-06-15

In this work, we focus on the atomic structure of the water interlayer of Na-exchanged montmorillonite. For two different surface charge densities, namely -0.086 and -0.172 C/m(2), the adsorption process in the presence of water is described by first principles calculations. We describe the interactions and forces for every water molecule entering the interlayer during the swelling process. In particular, the dielectric permittivity of the water interlayer is calculated. Finally, we confirm our results performing ab initio thermodynamics calculations leading to a wide range of realistic experimental scenarios. Copyright © 2015 Elsevier Inc. All rights reserved.

Theoretical study of 'Mixed' ligands superhalogens: Cl-M-NO3 (M = Li, Na, K)

NASA Astrophysics Data System (ADS)

Zhao, Xinghua; Liu, Weihui; Wang, Jiesheng; Li, Chun; Yuan, Guang

2016-08-01

MCl2-, M(NO3)2-, and (Cl-M-NO3)- (M = Li, Na, K) species are systematically investigated using the density functional theory. In all the cases studied, the vertical detachment energies (VDEs) exceed the electron affinity of chlorine atom, leading to the conclusion that MCl2-, M(NO3)2- and (Cl-M-NO3)- are superhalogens. The VDEs of (Cl-M-NO3)- are between that of MCl2- and M(NO3)2-, showing that replacing one ligand with a larger electronegative ligand leads to the higher VDE. Superhalogens with suitable VDEs can be built by using different ligands.

Orientational disorder in sodium cadmium trifluoride trihydrate, NaCdF{sub 3}.3H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Robert W.; Mar, Arthur; Liu Jianjun

2006-03-09

Attempts to synthesize the hypothetical anhydrous fluoroperovskite NaCdF{sub 3}, which has been predicted to be stable, resulted instead in a hydrated fluoride of nominal composition NaCdF{sub 3}.3H{sub 2}O. It decomposes to sodium fluoride, cadmium fluoride, and water at 60deg. C. Its structure has been determined by single-crystal X-ray diffraction. Na{sub 0.92(2)}Cd{sub 1.08}F{sub 3.08}.2.92H{sub 2}O crystallizes in the cubic space group Fm3-bar m with a=8.2369(4)A and Z=4. The structure is based on the NaSbF{sub 6}-type (an ordered variant of the ReO{sub 3}-type) and features tilted sodium- and cadmium-centred octahedra that are linked by shared vertices to form a three-dimensional network. Substitutionalmore » disorder occurs on the nonmetal site, which is occupied by both F and O atoms, and on one of the metal sites, which is occupied by 92% Na and 8% Cd. A four-fold orientational disorder of the tilted octahedra is manifested as partial occupancy (25%) of the nonmetal site. A scheme to synthesize the anhydrous fluoride is presented.« less

Ti-substituted tunnel-type Na 0.44MnO 2 oxide as a negative electrode for aqueous sodium-ion batteries

DOE PAGES

Wang, Yuesheng; Liu, Jue; Lee, Byungju; ...

2015-03-25

The aqueous sodium-ion battery system is a safe and low-cost solution for large-scale energy storage, due to the abundance of sodium and inexpensive aqueous electrolytes. Although several positive electrode materials, e.g., Na 0.44MnO 2, were proposed, few negative electrode materials, e.g., activated carbon and NaTi 2(PO 4) 3, are available. Here we show that Ti-substituted Na 0.44MnO 2 (Na 0.44[Mn 1-xTi x]O 2) with tunnel structure can be used as a negative electrode material for aqueous sodium-ion batteries. This material exhibits superior cyclability even without the special treatment of oxygen removal from the aqueous solution. Atomic-scale characterizations based on sphericalmore » aberration-corrected electron microscopy and ab initio calculations are utilized to accurately identify the Ti substitution sites and sodium storage mechanism. Ti substitution tunes the charge ordering property and reaction pathway, significantly smoothing the discharge/charge profiles and lowering the storage voltage. Both the fundamental understanding and practical demonstrations suggest that Na 0.44[Mn 1-xTi x]O 2 is a promising negative electrode material for aqueous sodium-ion batteries.« less

Relationship between maternal sodium intake and blood lead concentration during pregnancy.

PubMed

Lee, Yo A; Hwang, Ji-Yun; Kim, Hyesook; Kim, Ki Nam; Ha, Eun-Hee; Park, Hyesook; Ha, Mina; Kim, Yangho; Hong, Yun-Chul; Chang, Namsoo

2013-03-14

Pb is released from bone stores during pregnancy, which constitutes a period of increased bone resorption. A high Na intake has been found to be negatively associated with Ca and adversely associated with bone metabolism. It is possible that a high Na intake during pregnancy increases the blood Pb concentration; however, no previous study has reported on the relationship between Na intake and blood Pb concentration. We thus have investigated this relationship between Na intake and blood Pb concentrations, and examined whether this relationship differs with Ca intake in pregnant Korean women. Blood Pb concentrations were analysed in 1090 pregnant women at mid-pregnancy. Dietary intakes during mid-pregnancy were estimated by a 24 h recall method covering the use of dietary supplements. Blood Pb concentrations in whole-blood samples were analysed using graphite furnace atomic absorption spectrophotometry. Multiple regression analysis performed after adjustment for covariates revealed that maternal Na intake was positively associated with blood Pb concentration during pregnancy, but only when Ca intake was below the estimated average requirement for pregnant Korean women (P= 0·001). The findings of the present study suggest that blood Pb concentration during pregnancy could be minimised by dietary recommendations that include decreased Na and increased Ca intakes.

Cogon grass (Imperata cylindrica), a potential biomass candidate for bioethanol: cell wall structural changes enhancing hydrolysis in a mild alkali pretreatment regime.

PubMed

Haque, Md Azizul; Barman, Dhirendra Nath; Kim, Min Keun; Yun, Han Dae; Cho, Kye Man

2016-03-30

Imperata cylindrica is being considered as a biomass candidate for bioethanol. This work aimed to evaluate a mild alkali pretreatment effect on the Imperata recalcitrant structure. Therefore, varied concentrations of NaOH (0, 7.5, 15, 20, and 25 g L(-1) ) were applied as treatments to Imperata at 105 °C for 10 min. Scanning electron microscopy, atomic force microscopy, and Fourier transform infrared spectroscopy studies revealed that 20 to 25 g L(-1) NaOH-treated Imperata exposed amorphous cellulose on surface granules composed of lignin, waxes, and partly hemicelluloses were abolished due to the comprehensive disruption of the linkages between lignin and carbohydrates. The cellulose crystalline index was increased with 7.5 to 20 g L(-1) NaOH treatments and reduced with a 25 g L(-1) NaOH treatment. In fact, the cellulose content in solids increased with the increasing NaOH concentration and was estimated to be 720 and 740 g kg(-1) for the 20 and 25 g L(-1) NaOH treatments, respectively. The yield of the reducing sugar was obtained 805 and 813 mg g(-1) from 20 and 25 g L(-1) NaOH-treated Imperata, respectively. Considering the cost of pretreatment, the 20 g L(-1) NaOH treatment is judged to be effective for disrupting Imperata recalcitrance in this pretreatment regime. © 2015 Society of Chemical Industry.

Precision atomic mass spectrometry with applications to fundamental constants, neutrino physics, and physical chemistry

NASA Astrophysics Data System (ADS)

Mount, Brianna J.; Redshaw, Matthew; Myers, Edmund G.

2011-07-01

We present a summary of precision atomic mass measurements of stable isotopes carried out at Florida State University. These include the alkalis 6Li, 23Na, 39,41K, 85,87Rb, 133Cs; the rare gas isotopes 84,86Kr and 129,130,132,136Xe; 17,18O, 19F, 28Si, 31P, 32S; and various isotope pairs of importance to neutrino physics, namely 74,76Se/74,76Ge, 130Xe/130Te, and 115In/115Sn. We also summarize our Penning trap measurements of the dipole moments of PH + and HCO + .

Production of an ordered (B2) CuPd nanoalloy by low-temperature annealing under hydrogen atmosphere.

PubMed

Yamauchi, Miho; Tsukuda, Tatsuya

2011-05-14

CuPd (1/1) nanoalloys composed of disordered body-centered-cubic crystals (crystal size = 1.6 nm) were prepared by synchronous reduction of Cu and Pd precursor ions with NaBH(4). In situ XRD measurement revealed that Cu and Pd atoms in the CuPd nanoalloys are arranged into an ordered B2 structure under exposure to H(2) (5 kPa) at 373 K. Ordering of Cu and Pd atoms over a longer distance (up to 3.6 nm) was achieved by annealing the nanoalloys for a longer time under a H(2) atmosphere.

Comparison between solid-state and powder-state alkali pretreatment on saccharification and fermentation for bioethanol production from rice straw.

PubMed

Yeasmin, Shabina; Kim, Chul-Hwan; Islam, Shah Md Asraful; Lee, Ji-Young

2016-01-01

The efficacy of different concentrations of NaOH (0.25%, 0.50%, 0.75%, and 1.00%) for the pretreatment of rice straw in solid and powder state in enzymatic saccharification and fermentation for the production of bioethanol was evaluated. A greater amount of biomass was recovered through solid-state pretreatment (3.74 g) from 5 g of rice straw. The highest increase in the volume of rice straw powder as a result of swelling was observed with 1.00% NaOH pretreatment (48.07%), which was statistically identical to 0.75% NaOH pretreatment (32.31%). The surface of rice straw was disrupted by the 0.75% NaOH and 1.00% NaOH pretreated samples as observed using field-emission scanning electron microscopy (FE-SEM) and atomic force microscopy (AFM). In Fourier-transform infrared (FT-IR) spectra, absorbance of hydroxyl groups at 1,050 cm(-1) due to the OH group of lignin was gradually decreased with the increase of NaOH concentration. The greatest amounts of glucose and ethanol were obtained in 1.00% NaOH solid-state pretreated and powder-state hydrolyzed samples (0.804 g g(-1) and 0.379 g g(-1), respectively), which was statistically similar to the use of 0.75% NaOH (0.763 g g(-1) and 0.358 g g(-1), respectively). Thus, solid-state pretreatment with 0.75% NaOH and powder-state hydrolysis appear to be suitable for fermentation and bioethanol production from rice straw.

Effect of KOH to Na2SiO3 Ratio on Microstructure and Hardness of Plasma Electrolytic Oxidation Coatings on AA 6061 Alloy

NASA Astrophysics Data System (ADS)

Sharma, Ashutosh; Jang, Yong-Joo; Jung, Jae Pil

2017-10-01

In this study, plasma electrolytic oxidation (PEO) process has been employed to fabricate alumina coatings on AA 6061 aluminum alloy from an electrolyte containing water glass (Na2SiO3) and alkali (KOH). The effect of deposition time and the alkali to water glass (KOH: Na2SiO3) composition ratio on the coating morphology and properties are studied. The different phases of the oxide layer and microstructure are investigated by x-ray diffraction, scanning electron microscopy, and atomic force microscopy. The results indicate that initially γ-Al2O3 forms in the coating, and as the processing time is increased from 5 to 60 minutes, α-Al2O3 phase becomes prominent. Further, higher the content of Na2SiO3, higher is the hardness and coating growth rate due to the formation of stable α-Al2O3 and Al-Si-O phase. It has been reported that the optimum properties of the PEO coatings can be obtained at a ratio of KOH: Na2SiO3 ≈ 15:10 followed by 10:10.

The structure of PbCl2 on the {100} surface of NaCl and its consequences for crystal growth

NASA Astrophysics Data System (ADS)

Townsend, Eleanor R.; Brugman, Sander J. T.; Blijlevens, Melian A. R.; Smets, Mireille M. H.; de Poel, Wester; van Enckevort, Willem J. P.; Meijer, Jan A. M.; Vlieg, Elias

2018-04-01

The role that additives play in the growth of sodium chloride is a topic which has been widely researched but not always fully understood at an atomic level. Lead chloride (PbCl2) is one such additive which has been reported to have growth inhibition effects on NaCl {100} and {111}; however, no definitive evidence has been reported which details the mechanism of this interaction. In this investigation, we used the technique of surface x-ray diffraction to determine the interaction between PbCl2 and NaCl {100} and the structure at the surface. We find that Pb2+ replaces a surface Na+ ion, while a Cl- ion is located on top of the Pb2+. This leads to a charge mismatch in the bulk crystal, which, as energetically unfavourable, leads to a growth blocking effect. While this is a similar mechanism as in the anticaking agent ferrocyanide, the effect of PbCl2 is much weaker, most likely due to the fact that the Pb2+ ion can more easily desorb. Moreover, PbCl2 has an even stronger effect on NaCl {111}.

Molecular alignment effect on the photoassociation process via a pump-dump scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Bin-Bin; Han, Yong-Chang, E-mail: ychan@dlut.edu.cn; Cong, Shu-Lin

The photoassociation processes via the pump-dump scheme for the heternuclear (Na + H → NaH) and the homonuclear (Na + Na → Na{sub 2}) molecular systems are studied, respectively, using the time-dependent quantum wavepacket method. For both systems, the initial atom pair in the continuum of the ground electronic state (X{sup 1}Σ{sup +}) is associated into the molecule in the bound states of the excited state (A{sup 1}Σ{sup +}) by the pump pulse. Then driven by a time-delayed dumping pulse, the prepared excited-state molecule can be transferred to the bound states of the ground electronic state. It is found thatmore » the pump process can induce a superposition of the rovibrational levels |v, j〉 on the excited state, which can lead to the field-free alignment of the excited-state molecule. The molecular alignment can affect the dumping process by varying the effective coupling intensity between the two electronic states or by varying the population transfer pathways. As a result, the final population transferred to the bound states of the ground electronic state varies periodically with the delay time of the dumping pulse.« less

The Na i and Sr ii Resonance Lines in Solar Prominences

NASA Astrophysics Data System (ADS)

Stellmacher, G.; Wiehr, E.

2017-07-01

We estimate the electron density, ne, and its spatial variation in quiescent prominences from the observed emission ratio of the resonance lines Na i 5890 Å (D2) and Sr ii 4078 Å. For a bright prominence (τ_{α}≈25) we obtain a mean ne≈2×10^{10} cm^{-3}; for a faint one (τ _{α }≈4) ne≈4×10^{10} cm^{-3} on two consecutive days with moderate internal fluctuation and no systematic variation with height above the solar limb. The thermal and non-thermal contributions to the line broadening, T_{kin} and V_{nth}, required to deduce ne from the emission ratio Na i/Sr ii cannot be unambiguously determined from observed widths of lines from atoms of different mass. The reduced widths, ΔλD/λ0, of Sr ii 4078 Å show an excess over those from Na D2 and Hδ 4101 Å, assuming the same T_{kin} and V_{nth}. We attribute this excess broadening to higher non-thermal broadening induced by interaction of ions with the prominence magnetic field. This is suggested by the finding of higher macro-shifts of Sr ii 4078 Å as compared to those from Na D2.

Monte Carlo simulation of a NaI(Tl) detector for in situ radioactivity measurements in the marine environment.

PubMed

Zhang, Yingying; Li, Changkai; Liu, Dongyan; Zhang, Ying; Liu, Yan

2015-04-01

To develop in situ NaI(Tl) detector for radioactivity measurement in the marine environment, the Monte Carlo N-Particle (MCNP) Transport Code was utilized to simulate the measurement of NaI(Tl) detector immersed in seawater, taking into account the material and geometry of the detector, and the interactions between the photons with the atoms of the seawater and the detector. The simulation results of the marine detection efficiency and distance were deduced and analyzed. In order to test their reliability, the field measurement was made at open sea and the experimental value of the marine detection efficiency was deduced and seems to be in good agreement with the simulated one. The minimum detectable activity for (137)Cs in the seawater of NaI(Tl) detector developed was determined mathematically at last. The simulation method and results in the paper can be used for the better design and quantitative calculation of in situ NaI(Tl) detector for radioactivity measurement in the marine environment, and also for some applications such as the installation on the marine monitoring platform and the quantitative analysis of radionuclides. Copyright © 2015 Elsevier Ltd. All rights reserved.

Selectivity of bis(calix[4]diquinone) ionophores towards metal ions in solvent dimethylsulfoxide: a molecular mechanics and molecular dynamics study.

PubMed

Felix, Vitor; Drew, Michael G B; Webber, Philip R A; Beer, Paul D

2006-01-28

Molecular modelling studies have been carried out on two bis(calix[4]diquinone) ionophores, each created from two (calix[4]diquinone)arenes bridged at their bottom rims via alkyl chains (CH(2))(n), 1: n = 3, 2; n = 4, in order to understand the reported selectivity of these ligands towards different sized metal ions such as Na(+), K(+), Rb(+), and Cs(+) in dmso solution. Conformational analyses have been carried out which show that in the lowest energy conformations of the two macrocycles, the individual calix[4]diquinones exhibit a combination of partial cone, 1,3-alternate and cone conformations. The interactions of these alkali metals with the macrocycles have been studied in the gas phase and in a periodic box of solvent dmso by molecular mechanics and molecular dynamics calculations. Molecular mechanics calculations have been carried out on the mode of entry of the ions into the macrocycles and suggest that this is likely to occur from the side of the central cavity, rather than through the main axis of the calix[4]diquinones. There are energy barriers of ca. 19 kcal mol(-1) for this entry path in the gas phase, but in solution no energy barrier is found. Molecular dynamics simulations show that in both 1 and 2, though particularly in the latter macrocycle, one or two solvent molecules are bonded to the metal throughout the course of the simulation, often to the exclusion of one or more of the ether oxygen atoms. By contrast the carbonyl oxygen atoms remain bonded to the metal atoms throughout with bond lengths that remain significantly less than those to the ether oxygen atoms. Free energy perturbation studies have been carried out in dmso and indicate that for 1, the selectivity follows the order Rb(+) approximately K(+) > Cs(+) > Na(+), which is partially in agreement with the experimental results. The energy differences are small and indeed the ratio between stability constants found for Cs(+) and K(+) complexes is only 0.60, showing that has only a slight preference for K(+). For the larger receptor , which is better suited to metal complexation, the binding affinity follows the pattern Cs(+) > Rb(+) > K(+) > Na(+), with energy differences of 5.75, 2.61, 2.78 kcal mol(-1) which is perfectly consistent with experimental results.

Trace elements and metals in farmed sea bass and gilthead bream from Tenerife Island, Spain.

PubMed

Rubio, C; Jalilli, A; Gutiérrez, A J; González-Weller, D; Hernández, F; Melón, E; Burgos, A; Revert, C; Hardisson, A

2011-11-01

The aim of this study was to determine the levels of metals (Ca, K, Na, Mg) and trace metals (Ni, Fe, Cu, Mn, Zn, Pb, Cd) in two fish species (gilthead bream [Sparus aurata] and sea bass [Dicentrarchus labrax]) collected from fish farms located along the coast of Tenerife Island. Ca, K, Na, Mg, Fe, Cu, Zn, and Mn were measured by flame atomic absorption spectrometry, whereas Pb, Cd, and Ni were determined using graphite furnace atomic absorption spectrometry. Mean Fe, Cu, Mn, and Zn contents were 3.09, 0.59, 0.18, and 8.11 mg/kg (wet weight) in S. aurata and 3.20, 0.76, 0.24, and 10.11 mg/kg (wet weight) in D. labrax, respectively. In D. labrax, Ca, K, Na, and Mg levels were 1,955, 2,787, 699.7, and 279.2 mg/kg (wet weight), respectively; in S. aurata, they were 934.7, 3,515, 532.8, and 262.8 mg/kg (wet weight), respectively. The Pb level in S. aurata was 7.28 ± 3.64 μg/kg (wet weight) and, in D. labrax, 4.42 ± 1.56 μg/kg (wet weight). Mean Cd concentrations were 3.33 ± 3.93 and 1.36 ± 1.53 μg/kg (wet weight) for D. labrax and S. aurata, respectively. All Pb and Cd levels measured were well below the accepted European Commission limits, 300 and 50 μg/kg for lead and cadmium, respectively.

Syntheses, crystal structures and spectroscopic properties of copper(II)-tetracyanometallate(II) complexes with nicotinamide and isonicotinamide ligands

NASA Astrophysics Data System (ADS)

Sayın, Elvan; Kürkçüoğlu, Güneş Süheyla; Yeşilel, Okan Zafer; Hökelek, Tuncer

2015-09-01

Four new one dimensional (1D) cyanide complexes, namely {[Cu(NH3)4(μ-na)][M‧(CN)4]}n and {[Cu(NH3)2(ina)2M‧(μ-CN)2(CN)2]}n (M‧(II) = Pd (1 and 3) or Pt (2 and 4), na:nicotinamide and ina:isonicotinamide) have been synthesized and characterized by elemental, spectral (FT-IR and Raman), and thermal (TG, DTG and DTA) analyses. The crystal structures of complexes 1-3 have been determined by single crystal X-ray diffraction technique. In complexes 1 and 2, na ligand is coordinated to the adjacent Cu(II) ions as a bridging ligand, giving rise to 1D linear cationic chain and the [M‧(CN)4]2- anionic complex acts as a counter ion. Complexes 3 and 4 are also 1D linear chain in which two cyanide ligands bridged neighboring M‧(II) and Cu(II) ions, while ina ligand is coordinated Cu(II) ion through nitrogen atom of pyridine ring. In the complexes, the Cu(II) ions adopt distorted octahedral geometries, while M‧(II) ions are four coordinated with four carbon atoms from cyanide ligands in square-planar geometries. The adjacent chains are further stacked through intermolecular hydrogen bond, Nsbnd Hṡṡṡπ, Csbnd H⋯M‧ and M‧⋯π interactions to form 3D supramolecular networks. Vibration assignments are given for all the observed bands. In addition, thermal stabilities of the compounds are also discussed.

Adsorption mechanisms of metal ions on the potassium dihydrogen phosphate (1 0 0) surface: A density functional theory-based investigation.

PubMed

Wu, Yulin; Zhang, Lei; Liu, Yao; Qu, Yunpeng

2018-07-15

The adsorption of metal ions (K + , Na + , Ca 2+ , Cu 2+ , Al 3+ , Cr 3+ ) on the (1 0 0) surface of potassium dihydrogen phosphate (KDP) has been studied using density functional theory (DFT). Calculation results show that all the investigated metal ions can be spontaneously adsorbed on the surface with negative adsorption energies. The adsorption stability increases in the order of Na +  < K +  < Cu 2+  < Ca 2+  < Al 3+  < Cr 3+ , and shows a consistent trend as the adsorbed metal ion valence (monovalent < divalent < trivalent). Three types of stable adsorption configurations are observed, corresponding to three different bonding mechanisms. Na + , K + and Ca 2+ ions with a large radius can form two ionic bonds and one weak covalent bond with the O and H atoms respectively. In addition, the medium-sized ion of Cu 2+ forms two covalent bonds with the O and H atoms. Furthermore, Al 3+ and Cr 3+ ions with the smallest radius form two metal-oxygen and one metal-hydrogen covalent bonds with the surface, making one H-O bond broken. Compared with other metal ions, Al 3+ and Cr 3+ have the strongest interactions with the surface, which can be explained by the significant electron transfer and more stable covalent bond formations between these two ions and the surface. Copyright © 2018 Elsevier Inc. All rights reserved.

Electrodeposited nanostructured MnO{sub 2} for non-enzymatic hydrogen peroxide sensing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saha, B., E-mail: barnamala.saha@gmail.com; Jana, S. K.; Banerjee, S.

2015-06-24

Electrodeposited MnO{sub 2} nanostructure was synthesized on indium tin oxide coated glass electrode by cyclic voltammetry. The as obtained samples were subsequently characterized by atomic force microscopy and their electro-catalytic response towards hydrogen peroxide in alkaline medium of 0.1M NaOH was studied using cyclic voltammetry and amperometry.

Excited Atomic Bromine Energy Transfer and Quenching Mechanisms

DTIC Science & Technology

1993-08-01

slope, m, and intercept, b, given as MBr 2 ] + k (3.16) b= 1 By collecting the Br* emission intensity as a function of added buffer gas concentration... submerged in an H20 ice and NaCl salt slurrie. The temperature is monitored with a temperature probe to insure that it is below 00 C. Then with LN 2

Combined effects Na and SO2 in flue gas on Mn-Ce/TiO2 catalyst for low temperature selective catalytic reduction of NO by NH3 simulated by Na2SO4 doping

NASA Astrophysics Data System (ADS)

Zhou, Aiyi; Yu, Danqing; Yang, Liu; Sheng, Zhongyi

2016-08-01

A series of Mn-Ce/TiO2 catalysts were synthesized through an impregnation method and used for low temperature selective catalytic reduction (SCR) of NOx with ammonia (NH3). Na2SO4 was added into the catalyst to simulate the combined effects of alkali metal and SO2 in the flue gas. Experimental results showed that Na2SO4 had strong and fluctuant influence on the activity of Mn-Ce/TiO2, because the effect of Na2SO4 included pore occlusion and sulfation effect simultaneously. When Na2SO4 loading content increased from 0 to 1 wt.%, the SCR activities of Na2SO4-doped catalysts decreased greatly. With further increasing amount of Na2SO4, however, the catalytic activity increased gradually. XRD results showed that Na2SO4 doping could induce the crystallization of MnOx phases, which were also confirmed by TEM and SEM results. BET results showed that the surface areas decreased and a new bimodal mesoporous structure formed gradually with the increasing amount of Na2SO4. XPS results indicated that part of Ce4+ and Mn3+ were transferred to Ce3+ and Mn4+ due to the sulfation after Na2SO4 deposition on the surface of the catalysts. When the doped amounts of Na2SO4 increased, NH3-TPD results showed that the Lewis acid sites decreased and the Brønsted acid sites of Mn-Ce/TiO2 increased quickly, which could be considered as another reason for the observed changes in the catalytic activity. The decreased Mn and Ce atomic concentration, the changes of their oxidative states, and the variation in acidic properties on the surface of Na2SO4-doped catalysts could be the reasons for the fluctuant changes of the catalytic activity.

Chemical Trends in Solid Alkali Pertechnetates.

PubMed

Weaver, Jamie; Soderquist, Chuck Z; Washton, Nancy M; Lipton, Andrew S; Gassman, Paul L; Lukens, Wayne W; Kruger, Albert A; Wall, Nathalie A; McCloy, John S

2017-03-06

Insight into the solid-state chemistry of pure technetium-99 ( 99 Tc) oxides is required in the development of a robust immobilization and disposal system for nuclear waste stemming from the radiopharmaceutical industry, from the production of nuclear weapons, and from spent nuclear fuel. However, because of its radiotoxicity and the subsequent requirement of special facilities and handling procedures for research, only a few studies have been completed, many of which are over 20 years old. In this study, we report the synthesis of pure alkali pertechnetates (sodium, potassium, rubidium, and cesium) and analysis of these compounds by Raman spectroscopy, X-ray absorption spectroscopy (XANES and EXAFS), solid-state nuclear magnetic resonance (static and magic angle spinning), and neutron diffraction. The structures and spectral signatures of these compounds will aid in refining the understanding of 99 Tc incorporation into and release from nuclear waste glasses. NaTcO 4 shows aspects of the relatively higher electronegativity of the Na atom, resulting in large distortions of the pertechnetate tetrahedron and deshielding of the 99 Tc nucleus relative to the aqueous TcO 4 - . At the other extreme, the large Cs and Rb atoms interact only weakly with the pertechnetate, have closer to perfect tetrahedral symmetry at the Tc atom, and have very similar vibrational spectra, even though the crystal structure of CsTcO 4 is orthorhombic while that of RbTcO 4 is tetragonal. Further trends are observed in the cell volume and quadrupolar coupling constant.

Chemical Trends in Solid Alkali Pertechnetates

DOE PAGES

Weaver, Jamie; Soderquist, Chuck Z.; Washton, Nancy M.; ...

2017-02-21

Insight into the solid-state chemistry of pure technetium-99 ( 99Tc) oxides is required in the development of a robust immobilization and disposal system for nuclear waste stemming from the radiopharmaceutical industry, from the production of nuclear weapons, and from spent nuclear fuel. However, because of its radiotoxicity and the subsequent requirement of special facilities and handling procedures for research, only a few studies have been completed, many of which are over 20 years old. In this study, we report the synthesis of pure alkali pertechnetates (sodium, potassium, rubidium, and cesium) and analysis of these compounds by Raman spectroscopy, X-ray absorptionmore » spectroscopy (XANES and EXAFS), solid-state nuclear magnetic resonance (static and magic angle spinning), and neutron diffraction. The structures and spectral signatures of these compounds will aid in refining the understanding of 99Tc incorporation into and release from nuclear waste glasses. NaTcO 4 shows aspects of the relatively higher electronegativity of the Na atom, resulting in large distortions of the pertechnetate tetrahedron and deshielding of the 99Tc nucleus relative to the aqueous TcO 4 –. At the other extreme, the large Cs and Rb atoms interact only weakly with the pertechnetate, have closer to perfect tetrahedral symmetry at the Tc atom, and have very similar vibrational spectra, even though the crystal structure of CsTcO 4 is orthorhombic while that of RbTcO 4 is tetragonal. Further trends are observed in the cell volume and quadrupolar coupling constant.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weaver, Jamie; Soderquist, Chuck Z.; Washton, Nancy M.

Insight into the solid-state chemistry of pure technetium-99 ( 99Tc) oxides is required in the development of a robust immobilization and disposal system for nuclear waste stemming from the radiopharmaceutical industry, from the production of nuclear weapons, and from spent nuclear fuel. However, because of its radiotoxicity and the subsequent requirement of special facilities and handling procedures for research, only a few studies have been completed, many of which are over 20 years old. In this study, we report the synthesis of pure alkali pertechnetates (sodium, potassium, rubidium, and cesium) and analysis of these compounds by Raman spectroscopy, X-ray absorptionmore » spectroscopy (XANES and EXAFS), solid-state nuclear magnetic resonance (static and magic angle spinning), and neutron diffraction. The structures and spectral signatures of these compounds will aid in refining the understanding of 99Tc incorporation into and release from nuclear waste glasses. NaTcO 4 shows aspects of the relatively higher electronegativity of the Na atom, resulting in large distortions of the pertechnetate tetrahedron and deshielding of the 99Tc nucleus relative to the aqueous TcO 4 –. At the other extreme, the large Cs and Rb atoms interact only weakly with the pertechnetate, have closer to perfect tetrahedral symmetry at the Tc atom, and have very similar vibrational spectra, even though the crystal structure of CsTcO 4 is orthorhombic while that of RbTcO 4 is tetragonal. Further trends are observed in the cell volume and quadrupolar coupling constant.« less

Theoretical study of mixed MLaX(4) (M = Na, K, Cs; X = F, Cl, Br, I) rare earth/alkali metal halide complexes.

PubMed

Groen, Cornelis Petrus; Oskam, Ad; Kovács, Attila

2003-02-10

The structure, bonding, and vibrational properties of the mixed MLaX(4) (M = Na, K, Cs; X = F, Cl, Br, I) rare earth/alkali metal halide complexes have been studied using the MP2 method in conjunction with polarized triple-zeta valence basis sets and quasi-relativistic effective core potentials for the heavy atoms. From the three characteristic structures, possessing 1- (C(3)(v)), 2- (C(2)(v)), or 3-fold coordination (C(3)(v)) between the alkali metal and the bridging halide atoms, the bi- and tridentate forms are stable isomers with close dissociation energies. In general, for the complexes existing of lighter alkali metals and halogens, the bidentate structure corresponds to the global minimum of the potential energy surface, while the heavier analogues favor the tridentate structure. At experimentally relevant temperatures (T > 800 K), however, the isomerization entropy leads to a domination of the bidentate structures over the tridentate forms for all complexes. An important effect of the size of the alkali metal is manifested in the larger stabilities of the K and Cs complexes. The natural atomic charges are in agreement with strong electrostatic interactions in the title complexes. The marginal covalent contributions show a slight increasing trend in the heavier analogues. The calculated vibrational data indicate that infrared spectroscopy may be an effective tool for experimental investigation and characterization of MLaX(4) molecules.

First-principles studies of hydrogen interaction with ultrathin Mg and Mg-based alloy films

NASA Astrophysics Data System (ADS)

Yoon, Mina; Weitering, Hanno H.; Zhang, Zhenyu

2011-01-01

The search for technologically and economically viable storage solutions for hydrogen fuel would benefit greatly from research strategies that involve systematic property tuning of potential storage materials via atomic-level modification. Here, we use first-principles density-functional theory to investigate theoretically the structural and electronic properties of ultrathin Mg films and Mg-based alloy films and their interaction with atomic hydrogen. Additional delocalized charges are distributed over the Mg films upon alloying them with 11.1% of Al or Na atoms. These extra charges contribute to enhance the hydrogen binding strength to the films. We calculated the chemical potential of hydrogen in Mg films for different dopant species and film thickness, and we included the vibrational degrees of freedom. By comparing the chemical potential with that of free hydrogen gas at finite temperature (T) and pressure (P), we construct a hydrogenation phase diagram and identify the conditions for hydrogen absorption or desorption. The formation enthalpies of metal hydrides are greatly increased in thin films, and in stark contrast to its bulk phase, the hydride state can only be stabilized at high P and T (where the chemical potential of free H2 is very high). Metal doping increases the thermodynamic stabilities of the hydride films and thus significantly helps to reduce the required pressure condition for hydrogen absorption from H2 gas. In particular, with Na alloying, hydrogen can be absorbed and/or desorbed at experimentally accessible T and P conditions.

Metastability and structural polymorphism in noble metals: the role of composition and metal atom coordination in mono- and bimetallic nanoclusters.

PubMed

Sanchez, Sergio I; Small, Matthew W; Bozin, Emil S; Wen, Jian-Guo; Zuo, Jian-Min; Nuzzo, Ralph G

2013-02-26

This study examines structural variations found in the atomic ordering of different transition metal nanoparticles synthesized via a common, kinetically controlled protocol: reduction of an aqueous solution of metal precursor salt(s) with NaBH₄ at 273 K in the presence of a capping polymer ligand. These noble metal nanoparticles were characterized at the atomic scale using spherical aberration-corrected scanning transmission electron microscopy (C(s)-STEM). It was found for monometallic samples that the third row, face-centered-cubic (fcc), transition metal [(3M)-Ir, Pt, and Au] particles exhibited more coherently ordered geometries than their second row, fcc, transition metal [(2M)-Rh, Pd, and Ag] analogues. The former exhibit growth habits favoring crystalline phases with specific facet structures while the latter samples are dominated by more disordered atomic arrangements that include complex systems of facets and twinning. Atomic pair distribution function (PDF) measurements further confirmed these observations, establishing that the 3M clusters exhibit longer ranged ordering than their 2M counterparts. The assembly of intracolumn bimetallic nanoparticles (Au-Ag, Pt-Pd, and Ir-Rh) using the same experimental conditions showed a strong tendency for the 3M atoms to template long-ranged, crystalline growth of 2M metal atoms extending up to over 8 nm beyond the 3M core.

Theoretical modeling of laser-induced plasmas using the ATOMIC code

NASA Astrophysics Data System (ADS)

Colgan, James; Johns, Heather; Kilcrease, David; Judge, Elizabeth; Barefield, James, II; Clegg, Samuel; Hartig, Kyle

2014-10-01

We report on efforts to model the emission spectra generated from laser-induced breakdown spectroscopy (LIBS). LIBS is a popular and powerful method of quickly and accurately characterizing unknown samples in a remote manner. In particular, LIBS is utilized by the ChemCam instrument on the Mars Science Laboratory. We model the LIBS plasma using the Los Alamos suite of atomic physics codes. Since LIBS plasmas generally have temperatures of somewhere between 3000 K and 12000 K, the emission spectra typically result from the neutral and singly ionized stages of the target atoms. We use the Los Alamos atomic structure and collision codes to generate sets of atomic data and use the plasma kinetics code ATOMIC to perform LTE or non-LTE calculations that generate level populations and an emission spectrum for the element of interest. In this presentation we compare the emission spectrum from ATOMIC with an Fe LIBS laboratory-generated plasma as well as spectra from the ChemCam instrument. We also discuss various physics aspects of the modeling of LIBS plasmas that are necessary for accurate characterization of the plasma, such as multi-element target composition effects, radiation transport effects, and accurate line shape treatments. The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396.

Experimental study of copper-alkali ion exchange in glass

NASA Astrophysics Data System (ADS)

Gonella, F.; Caccavale, F.; Bogomolova, L. D.; D'Acapito, F.; Quaranta, A.

1998-02-01

Copper-alkali ion exchange was performed by immersing different silicate glasses (soda-lime and BK7) in different molten eutectic salt baths (CuSO4:Na2SO4 and CuSO4:K2SO4). The obtained optical waveguides were characterized by m-lines spectroscopy for the determination of refractive index profiles, and by secondary ion mass spectrometry for the concentration profiles of the ion species involved in the exchange process. The different oxidation states of copper inside the glass structure were studied by electron paramagnetic resonance and x-ray absorption techniques. Interdiffusion copper coefficients were also determined. The Cu-alkali exchange was observed to give rise to local structural rearrangement of the atoms in the glass matrix. The Cu+ ion was found to mainly govern the exchange process, while competition between Cu-Na and K-Na exchanges occurred when a potassium sulfate bath was used. In this case, significant waveguide modal birefringence was observed.

A stable compound of helium and sodium at high pressure

DOE PAGES

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.; ...

2017-02-06

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. As a result, we also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

The effect of plasma pre-treatment on NaHCO3 desizing of blended sizes on cotton fabrics

NASA Astrophysics Data System (ADS)

Li, Xuming; Qiu, Yiping

2012-03-01

The influence of the He/O2 atmospheric pressure plasma jet pre-treatment on subsequent NaHCO3 desizing of blends of starch phosphate and poly(vinyl alcohol) on cotton fabrics is investigated. Atomic force microscopy and scanning electron microscopy analysis indicate that the surface topography of the samples has significantly changed and the surface roughness increases with an increase in plasma exposure time. X-ray photoelectron spectroscopy analysis shows that a larger number of oxygen-containing polar groups are formed on the sized fabric surface after the plasma treatment. The results of the percent desizing ratio (PDR) indicate that the plasma pretreatment facilitated the blended sizes removal from the cotton fabrics in subsequent NaHCO3 treatment and the PDR increases with prolonging plasma treatment time. The plasma technology is a promising pretreatment for desizing of blended sizes due to dramatically reduced desizing time.

Na⁺ and K⁺ ion selectivity by size-controlled biomimetic graphene nanopores.

PubMed

Kang, Yu; Zhang, Zhisen; Shi, Hui; Zhang, Junqiao; Liang, Lijun; Wang, Qi; Ågren, Hans; Tu, Yaoquan

2014-09-21

Because biological ionic channels play a key role in cellular transport phenomena, they have attracted extensive research interest for the design of biomimetic nanopores with high permeability and selectivity in a variety of technical applications. Inspired by the structure of K(+) channel proteins, we designed a series of oxygen doped graphene nanopores of different sizes by molecular dynamics simulations to discriminate between K(+) and Na(+) channel transport. The results from free energy calculations indicate that the ion selectivity of such biomimetic graphene nanopores can be simply controlled by the size of the nanopore; compared to K(+), the smaller radius of Na(+) leads to a significantly higher free energy barrier in the nanopore of a certain size. Our results suggest that graphene nanopores with a distance of about 3.9 Å between two neighboring oxygen atoms could constitute a promising candidate to obtain excellent ion selectivity for Na(+) and K(+) ions.

A stable compound of helium and sodium at high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. We also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

A stable compound of helium and sodium at high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. As a result, we also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

Resolving the Strange Behavior of Extraterrestrial Potassium in the Upper Atmosphere

NASA Technical Reports Server (NTRS)

Plane, J. M. C.; Feng, W.; Dawkins, E.; Chipperfield, M. P.; Hoeffner, J.; Janches, D.; Marsh, D. R.

2014-01-01

It has been known since the 1960s that the layers of Na and K atoms, which occur between 80 and 105km in the Earth's atmosphere as a result of meteoric ablation, exhibit completely different seasonal behavior. In the extratropics Na varies annually, with a pronounced wintertime maximum and summertime minimum. However, K varies semiannually with a small summertime maximum and minima at the equinoxes. This contrasting behavior has never been satisfactorily explained. Here we use a combination of electronic structure and chemical kinetic rate theory to determine two key differences in the chemistries of K and Na. First, the neutralization of K+ ions is only favored at low temperatures during summer. Second, cycling between K and its major neutral reservoir KHCO3 is essentially temperature independent. A whole atmosphere model incorporating this new chemistry, together with a meteor input function, now correctly predicts the seasonal behavior of the K layer.

Universal aspects of brittle fracture, adhesion, and atomic force microscopy

NASA Technical Reports Server (NTRS)

Banerjea, Amitava; Ferrante, John; Smith, John R.

1989-01-01

This universal relation between binding energy and interatomic separation was originally discovered for adhesion at bimetallic interfaces involving the simple metals Al, Zn, Mg, and Na. It is shown here that the same universal relation extends to adhesion at transition-metal interfaces. Adhesive energies have been computed for the low-index interfaces of Al, Ni, Cu, Ag, Fe, and W, using the equivalent-crystal theory (ECT) and keeping the atoms in each semiinfinite slab fixed rigidly in their equilibrium positions. These adhesive energy curves can be scaled onto each other and onto the universal adhesion curve. The effect of tip shape on the adhesive forces in the atomic-force microscope (AFM) is studied by computing energies and forces using the ECT. While the details of the energy-distance and force-distance curves are sensitive to tip shape, all of these curves can be scaled onto the universal adhesion curve.

Trapping of hydrogen atoms in X-irradiated salts at room temperature and the decay kinetics

NASA Technical Reports Server (NTRS)

May, C. E.; Philipp, W. H.; Marsik, S. J.

1974-01-01

The salts (hypophosphites, formates, a phosphite, a phosphate, and an oxalate) were X-irradiated, whereby hydrogen formed chemically by a radiolytic process becomes trapped in the solid. By room temperature vacuum extraction, the kinetics for the evolution of this trapped hydrogen was studied mass spectrometrically. All salts except two exhibited second-order kinetics. The two exceptions (NaH2PO2(H2O) and K2HPO4) showed first-order kinetics. Based on experimental results, the escape of hydrogen involves three steps: the diffusion of hydrogen atoms from the bulk to the surface, association of these atoms on the surface (rate controlling step for second-order hydrogen evolution), and the desorption of molecular hydrogen from the surface. The hydrogen does not escape if the irradiated salt is stored in air, apparently because adsorbed air molecules occupy surface sites required in the escape mechanism.

Applications of Collisional Radiative Modeling of Helium and Deuterium for Image Tomography Diagnostic of Te, Ne, and ND in the DIII-D Tokamak

NASA Astrophysics Data System (ADS)

Munoz Burgos, J. M.; Brooks, N. H.; Fenstermacher, M. E.; Meyer, W. H.; Unterberg, E. A.; Schmitz, O.; Loch, S. D.; Balance, C. P.

2011-10-01

We apply new atomic modeling techniques to helium and deuterium for diagnostics in the divertor and scrape-off layer regions. Analysis of tomographically inverted images is useful for validating detachment prediction models and power balances in the divertor. We apply tomographic image inversion from fast tangential cameras of helium and Dα emission at the divertor in order to obtain 2D profiles of Te, Ne, and ND (neutral ion density profiles). The accuracy of the atomic models for He I will be cross-checked against Thomson scattering measurements of Te and Ne. This work summarizes several current developments and applications of atomic modeling into diagnostic at the DIII-D tokamak. Supported in part by the US DOE under DE-AC05-06OR23100, DE-FC02-04ER54698, DE-AC52-07NA27344, and DE-AC05-00OR22725.

New iron-based mixed-polyanion cathodes for lithium and sodium rechargeable batteries: combined first principles calculations and experimental study.

PubMed

Kim, Hyungsub; Park, Inchul; Seo, Dong-Hwa; Lee, Seongsu; Kim, Sung-Wook; Kwon, Woo Jun; Park, Young-Uk; Kim, Chul Sung; Jeon, Seokwoo; Kang, Kisuk

2012-06-27

New iron-based mixed-polyanion compounds Li(x)Na(4-x)Fe(3)(PO(4))(2)(P(2)O(7)) (x = 0-3) were synthesized, and their crystal structures were determined. The new compounds contained three-dimensional (3D)sodium/lithium paths supported by P(2)O(7) pillars in the crystal. First principles calculations identified the complex 3D paths with their activation barriers and revealed them as fast ionic conductors. The reversible electrode operation was found in both Li and Na cells with capacities of one-electron reaction per Fe atom, 140 and 129 mAh g(-1), respectively. The redox potential of each phase was ∼3.4 V (vs Li) for the Li-ion cell and ∼3.2 V (vs Na) for the Na-ion cell. The properties of high power, small volume change, and high thermal stability were also recognized, presenting this new compound as a potential competitor to other iron-based electrodes such as Li(2)FeP(2)O(7), Li(2)FePO(4)F, and LiFePO(4).

Feshbach spectroscopy and dual-species Bose-Einstein condensation of 23Na-39K mixtures

NASA Astrophysics Data System (ADS)

Schulze, Torben A.; Hartmann, Torsten; Voges, Kai K.; Gempel, Matthias W.; Tiemann, Eberhard; Zenesini, Alessandro; Ospelkaus, Silke

2018-02-01

We present measurements of interspecies Feshbach resonances and subsequent creation of dual-species Bose-Einstein condensates of 23Na and 39K. We prepare both optically trapped ensembles in the spin state |f =1 ,mf=-1 > and perform atom loss spectroscopy in a magnetic field range from 0 to 700 G . The observed features include several s -wave poles and a zero crossing of the interspecies scattering length as well as inelastic two-body contributions in the M =mNa+mK=-2 submanifold. We identify and discuss the suitability of different magnetic field regions for the purposes of sympathetic cooling of 39K and achieving dual-species degeneracy. Two condensates are created simultaneously by evaporation at a magnetic field of about 150 G , which provides sizable intra- and interspecies scattering rates needed for fast thermalization. The impact of the differential gravitational sag on the miscibility criterion for the mixture is discussed. Our results serve as a promising starting point for the magnetoassociation into quantum degenerate 23Na39K Feshbach molecules.

In-situ deposition of sodium titanate thin film as anode for sodium-ion micro-batteries developed by pulsed laser deposition.

PubMed

Rambabu, A; Senthilkumar, B; Sada, K; Krupanidhi, S B; Barpanda, P

2018-03-15

Sodium-ion thin-film micro-batteries form a niche sector of energy storage devices. Sodium titanate, Na 2 Ti 6 O 13 (NTO) thin films were deposited by pulsed laser deposition (PLD) using solid-state synthesized polycrystalline Na 2 Ti 6 O 13 compound. The phase-purity and crystallinity of NTO in bulk and thin-film forms were confirmed by Rietveld refinement. Electron microscopy and atomic force microscopy revealed the formation of uniform ∼100 nm thin film with roughness of ∼4 nm consisting of homogeneous nanoscale grains. These PLD-deposited NTO thin-films, when tested in Na-half cell architecture, delivered a near theoretical reversible capacity close to 42 mA h g -1 involving Ti 4+ /Ti 3+ redox activity along with good cycling stability and rate kinetics. Na 2 Ti 6 O 13 can work as an efficient and safe anode in designing sodium-ion thin-film micro-batteries. Copyright © 2017 Elsevier Inc. All rights reserved.

Metal-functionalized silicene for efficient hydrogen storage.

PubMed

Hussain, Tanveer; Chakraborty, Sudip; Ahuja, Rajeev

2013-10-21

First-principles calculations based on density functional theory are used to investigate the electronic structure along with the stability, bonding mechanism, band gap, and charge transfer of metal-functionalized silicene to envisage its hydrogen-storage capacity. Various metal atoms including Li, Na, K, Be, Mg, and Ca are doped into the most stable configuration of silicene. The corresponding binding energies and charge-transfer mechanisms are discussed from the perspective of hydrogen-storage compatibility. The Li and Na metal dopants are found to be ideally suitable, not only for strong metal-to-substrate binding and uniform distribution over the substrate, but also for the high-capacity storage of hydrogen. The stabilities of both Li- and Na-functionalized silicene are also confirmed through molecular dynamics simulations. It is found that both of the alkali metals, Li(+) and Na(+), can adsorb five hydrogen molecules, attaining reasonably high storage capacities of 7.75 and 6.9 wt %, respectively, with average adsorption energies within the range suitable for practical hydrogen-storage applications. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effects of dilute aqueous NaCl solution on caffeine aggregation

NASA Astrophysics Data System (ADS)

Sharma, Bhanita; Paul, Sandip

2013-11-01

The effect of salt concentration on association properties of caffeine molecule was investigated by employing molecular dynamics simulations in isothermal-isobaric ensemble of eight caffeine molecules in pure water and three different salt (NaCl) concentrations, at 300 K temperature and 1 atm pressure. The concentration of caffeine was taken almost at the solubility limit. With increasing salt concentration, we observe enhancement of first peak height and appearance of a second peak in the caffeine-caffeine distribution function. Furthermore, our calculated solvent accessible area values and cluster structure analyses suggest formation of higher order caffeine cluster on addition of salt. The calculated hydrogen bond properties reveal that there is a modest decrease in the average number of water-caffeine hydrogen bonds on addition of NaCl salt. Also observed are: (i) decrease in probability of salt contact ion pair as well as decrease in the solvent separated ion pair formation with increasing salt concentration, (ii) a modest second shell collapse in the water structure, and (iii) dehydration of hydrophobic atomic sites of caffeine on addition of NaCl.

Comparative evaluation of some commercially available brands of pharmaceutical preparations for Na, K and Mg concentrations.

PubMed

Hayat, Sikander; Chughtai, Muhammad Ismail; Ansari, Tariq Mahmood; Kamal, Ghulam Mustafa

2012-04-01

A study was carried out to investigate the concentrations of macro-elements (Na(+), K(+) and Mg(+2)) in twelve commercially available pharmaceutical preparations used as sex stimulant, by Atomic Absorption Spectrophotometer. A wet digestion method was adopted to prepare the samples. The results indicated that sodium concentration was maximum (3702 ± 29 μg g(-1)) in LB and minimum (495 ± 06 μg g(-1)) in H-E-H. Potassium concentration was maximum (6337 ± 13 μg g(-1)) in NBA while minimum (150 ± 06 μg g(-1)) in ZGRA. Magnesium concentration was maximum in V-100 (9226 ± 11 μg g(-1)) and minimum in FGRA (1194 ± 25 μg g(-1)). The concentration of macro-elements in the imported herbal preparations was in the order of Mg

Trace elements and electrolytes in human resting mixed saliva after exercise

PubMed Central

Chicharro, J. L.; Serrano, V.; Urena, R.; Gutierrez, A. M.; Carvajal, A.; Fernandez-, H; Lucia, A.

1999-01-01

OBJECTIVES: Exercise is known to cause changes in the concentration of salivary components such as amylase, Na, and Cl. The aim of this investigation was to evaluate the effect of physical exercise on the levels of trace elements and electrolytes in whole (mixed) saliva. METHODS: Forty subjects performed a maximal exercise test on a cycle ergometer. Samples of saliva were obtained before and immediately after the exercise test. Sample concentrations of Fe, Mg, Sc, Cr, Mn, Co, Cu, Zn, Se, Sr, Ag, Sb, Cs, and Hg were determined by inductively coupled plasma mass spectrometry and concentrations of Ca and Na by atomic absorption spectrometry. RESULTS: After exercise, Mg and Na levels showed a significant increase (p < 0.05) while Mn levels fell (p < 0.05). Zn/Cu molar ratios were unaffected by exercise. CONCLUSIONS: Intense physical exercise induced changes in the concentrations of only three (Na, Mg, and Mn) of the 16 elements analysed in the saliva samples. Further research is needed to assess the clinical implications of these findings. 


 PMID:10378074

Discrete Li-occupation versus pseudo-continuous Na-occupation and their relationship with structural change behaviors in Fe₂(MoO₄)₃

DOE PAGES

Yue, Ji-Li; Zhou, Yong-Ning; Shi, Si-Qi; ...

2015-03-06

The key factors governing the single-phase or multi-phase structural change behaviors during the intercalation/deintercalation of guest ions have not been well studied and understood yet. Through systematic studies of orthorhombic Fe₂(MoO₄)₃ electrode, two distinct guest ion occupation paths, namely discrete one for Li and pseudo-continuous one for Na, as well as their relationship with single-phase and two-phase modes for Na⁺ and Li⁺, respectively during the intercalation/deintercalation process have been demonstrated. For the first time, the direct atomic-scale observation of biphasic domains (discrete occupation) in partially lithiated Fe₂(MoO₄)₃ and the one by one Na occupation (pseudo-continuous occupation) at 8d sites inmore » partially sodiated Fe₂(MoO₄)₃ are obtained during the discharge processes of Li/Fe₂(MoO₄)₃ and Na/Fe₂(MoO₄)₃ cells respectively. Our combined experimental and theoretical studies bring the new insights for the research and development of intercalation compounds as electrode materials for secondary batteries.« less

Effects of dilute aqueous NaCl solution on caffeine aggregation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Bhanita; Paul, Sandip, E-mail: sandipp@iitg.ernet.in

The effect of salt concentration on association properties of caffeine molecule was investigated by employing molecular dynamics simulations in isothermal-isobaric ensemble of eight caffeine molecules in pure water and three different salt (NaCl) concentrations, at 300 K temperature and 1 atm pressure. The concentration of caffeine was taken almost at the solubility limit. With increasing salt concentration, we observe enhancement of first peak height and appearance of a second peak in the caffeine-caffeine distribution function. Furthermore, our calculated solvent accessible area values and cluster structure analyses suggest formation of higher order caffeine cluster on addition of salt. The calculated hydrogenmore » bond properties reveal that there is a modest decrease in the average number of water-caffeine hydrogen bonds on addition of NaCl salt. Also observed are: (i) decrease in probability of salt contact ion pair as well as decrease in the solvent separated ion pair formation with increasing salt concentration, (ii) a modest second shell collapse in the water structure, and (iii) dehydration of hydrophobic atomic sites of caffeine on addition of NaCl.« less

Corrosion of dental amalgam and mercury vapor emission in vitro.

PubMed

Moberg, L E

1988-10-01

Amalgam specimens were immersed for 30 days in 1) water, 2) 0.9% NaCl in water, 3) 0.9% NaCl and 10 mM phosphate buffer in water, and 4) 0.9% NaCl, 7.7 mM phosphate, and 6.1 mM citric acid in water. The solutions were stored in stoppered glass tubes. Hg-drops were immersed in solutions 1, 2, and 3. The concentration of mercury vapor in the air above the solutions was measured once a day. After 30 days the amounts of Cu, Zn, Hg, and Ag in the solutions were analyzed by atomic absorption spectrophotometry. The results showed that 0.9% NaCl alone or in combination with the additives increased the amounts of elements released into the solutions. The concentration of Hg0 in the glass tubes increased with the amount of Hg in the solutions, with the exception of solution No. 3, from which significantly less Hg0 evaporated. The results indicate that the composition of the saliva, oral hygiene and dietary factors may be determinants of Hg0 emission from amalgams in the oral cavity.

[Convertibility of the data determined by ICP-AES and FAAS for soil available K and Na].

PubMed

Zhang, Jian-min; Wang, Meng; Ge, Xiao-ping; Wu, Jian-zhi; Ge, Ying; Li, Shi-peng; Chang, Jie

2009-05-01

In recent years, inductively coupled plasma atomic emission spectrometry (ICP-AES) have been commonly used to determine the soil available K and Na with the extraction solution of HCl-H2SO4, while previous data of soil available K and Na were measured by flame atomic absorption spectrometry (FAAS) with the extraction solution of NH4OAc. In order to utilize previous data, quest for the convertibility of the data determined by ICP-AES and FAAS, and compare the data determined by both methods, the authors chose four types of soil to determine soil available K and Na by ICP-AES and FAAS, respectively. Four types of soil represent grit soil, clay, silt from river and silt from sea, respectively. Soil samples included four types of soil and these samples represent different soil nutrition. The authors analyzed the correlations of two kinds of measured data. The paired samples t-test proves that there was significantly positively correlation between these two methods. The correlation coefficient of the data between these two methods for measuring soil available K is 0.98. The results of soil available K determined by the two methods can be conversed through the formula, y = l.14x + 6.53 (R2 = 0.91, n=24, p < 0.001). As for Na, although there is a significantly positively correlation between these two methods, the slopes of single model of clay and grit soil were different from that of general model. And so the results determined by the two methods can be conversed through different formula according to the types of soil, that is, for clay: y = l.23x + 10.03; for grit soil: y = 3.12x - 23.03; for silt: y = 0.60x. In conclusion, the authors' results showed that previous data of available K and Na measured by FAAS with the extraction solution of NH4OAc were available. And these data were comparable to the data measured by ICP-AES through definite formula The authors' results also suggested that ICP-AES was preferable when many elements were measured at the same time. Under this condition, ICP-AES was economical, efficient and reliable.

Sodium ion diffusion in Al2O3: a distinct perspective compared with lithium ion diffusion.

PubMed

Jung, Sung Chul; Kim, Hyung-Jin; Choi, Jang Wook; Han, Young-Kyu

2014-11-12

Surface coating of active materials has been one of the most effective strategies to mitigate undesirable side reactions and thereby improve the overall battery performance. In this direction, aluminum oxide (Al2O3) is one of the most widely adopted coating materials due to its easy synthesis and low material cost. Nevertheless, the effect of Al2O3 coating on carrier ion diffusion has been investigated mainly for Li ion batteries, and the corresponding understanding for emerging Na ion batteries is currently missing. Using ab initio molecular dynamics calculations, herein, we first find that, unlike lithiation, sodiation of Al2O3 is thermodynamically unfavorable. Nonetheless, there can still exist a threshold in the Na ion content in Al2O3 before further diffusion into the adjacent active material, delivering a new insight that both thermodynamics and kinetics should be taken into account to describe ionic diffusion in any material media. Furthermore, Na ion diffusivity in NaxAl2O3 turns out to be much higher than Li ion diffusivity in LixAl2O3, a result opposite to the conventional stereotype based on the atomic radius consideration. While hopping between the O-rich trapping sites via an Na-O bond breaking/making process is identified as the main Na ion diffusion mechanism, the weaker Na-O bond strength than the Li-O counterpart turns out to be the origin of the superior diffusivity of Na ions.

NaCl strongly modifies the physicochemical properties of aluminum hydroxide vaccine adjuvants.

PubMed

Art, Jean-François; Vander Straeten, Aurélien; Dupont-Gillain, Christine C

2017-01-30

The immunostimulation capacity of most vaccines is enhanced through antigen adsorption on aluminum hydroxide (AH) adjuvants. Varying the adsorption conditions, i.e. pH and ionic strength (I), changes the antigen adsorbed amount and therefore the ability of the vaccine to stimulate the immune system. Vaccine formulations are thus resulting from an empirical screening of the adsorption conditions. This work aims at studying the physicochemical effects of adjusting the ionic strength of commercial AH adjuvant particles suspensions with sodium chloride (NaCl). X-ray photoelectron spectroscopy data show that AH particles surface chemical composition is neither altered by I adjustment with NaCl nor by deposition on gold surfaces. The latter result provides the opportunity to use AH-coated gold surfaces as a platform for advanced surface analysis of adjuvant particles, e.g. by atomic force microscopy (AFM). The morphology of adjuvant particles recovered from native and NaCl-treated AH suspensions, as studied by scanning electron microscopy and AFM, reveals that AH particles aggregation state is significantly altered by NaCl addition. This is further confirmed by nitrogen adsorption experiments: I adjustment to 150mM with NaCl strongly promotes AH particles aggregation leading to a strong decrease of the developed specific surface area. This work thus evidences the effect of NaCl on AH adjuvant structure, which may lead to alteration of formulated vaccines and to misinterpretation of data related to antigen adsorption on adjuvant particles. Copyright © 2016 Elsevier B.V. All rights reserved.

Inverted Planar Perovskite Solar Cells with a High Fill Factor and Negligible Hysteresis by the Dual Effect of NaCl-Doped PEDOT:PSS.

PubMed

Hu, Lijun; Sun, Kuan; Wang, Ming; Chen, Wei; Yang, Bo; Fu, Jiehao; Xiong, Zhuang; Li, Xinyi; Tang, Xiaosheng; Zang, Zhigang; Zhang, Shupeng; Sun, Lidong; Li, Meng

2017-12-20

The performance of inverted perovskite solar cells is highly dependent on hole extraction and surface properties of hole transport layers. To highlight the important role of hole transport layers, a facile and simple method is developed by adding sodium chloride (NaCl) into poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS). The average power conversion efficiency of the perovskite solar cells prepared on NaCl-doped PEDOT:PSS is 17.1% with negligible hysteresis, compared favorably to the control devices (15.1%). Particularly, they exhibit markedly improved V oc and fill factor (FF), with the best FF as high as 81.9%. The enhancement of photovoltaic performance is ascribed to two effects. Better conductivity and hole extraction of PEDOT:PSS are observed after NaCl doping. More intriguingly, the perovskite polycrystalline film shows a preferred orientation along the (001) direction on NaCl-doped PEDOT:PSS, leading to a more uniform thin film. The comparison of the crystal structure between NaCl and MAPbCl 3 indicates a lattice constant mismatch less than 2% and a matched chlorine atom arrangement on the (001) surface, which implies that the NaCl crystallites on the top surface of PEDOT:PSS might serve as seeds guiding the growth of perovskite crystals. This simple method is fully compatible with printing technologies to mass-produce perovskite solar cells with high efficiency and tunable crystal orientations.

Metallic VS2 Monolayer Polytypes as Potential Sodium-Ion Battery Anode via ab Initio Random Structure Searching.

PubMed

Putungan, Darwin Barayang; Lin, Shi-Hsin; Kuo, Jer-Lai

2016-07-27

We systematically investigated the potential of single-layer VS2 polytypes as Na-battery anode materials via density functional theory calculations. We found that sodiation tends to inhibit the 1H-to-1T structural phase transition, in contrast to lithiation-induced transition on monolayer MoS2. Thus, VS2 can have better structural stability in the cycles of charging and discharging. Diffussion of Na atom was found to be very fast on both polytypes, with very small diffusion barriers of 0.085 eV (1H) and 0.088 eV (1T). Ab initio random structure searching was performed in order to explore stable configurations of Na on VS2. Our search found that both the V top and the hexagonal center sites are preferred adsorption sites for Na, with the 1H phase showing a relatively stronger binding. Notably, our random structures search revealed that Na clusters can form as a stacked second layer at full Na concentration, which is not reported in earlier works wherein uniform, single-layer Na adsorption phases were assumed. With reasonably high specific energy capacity (232.91 and 116.45 mAh/g for 1H and 1T phases, respectively) and open-circuit voltage (1.30 and 1.42 V for 1H and 1T phases, respectively), VS2 is a promising alternative material for Na-ion battery anodes with great structural sturdiness. Finally, we have shown the capability of the ab initio random structure searching in the assessment of potential materials for energy storage applications.

Comparative study of A-site order in the lead-free bismuth titanates M{sub 1/2}Bi{sub 1/2}TiO{sub 3} (M=Li, Na, K, Rb, Cs, Ag, Tl) from first-principles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gröting, Melanie, E-mail: groeting@mm.tu-darmstadt.de; Albe, Karsten, E-mail: albe@mm.tu-darmstadt.de

2014-05-01

We investigate the possibility of enhancing chemical order in the relaxor ferroelectric Na{sub 1/2}Bi{sub 1/2}TiO{sub 3} upon substitution of Na{sup +} by other monovalent cations M{sup +} using total energy calculations based on density functional theory. All chemically available monovalent cations M{sup +}, which are Li, Na, Ag, K, Tl, Rb and Cs, are considered and an analysis of the structurally relaxed structures in terms of symmetry-adapted distortion modes is given in order to quantify the chemically induced structural distortions. We demonstrate that the replacement of Na{sup +} by other monovalent cations can hardly alter the tendency of chemical ordermore » with respect to Na{sub 1/2}Bi{sub 1/2}TiO{sub 3}. Only Tl{sub 1/2}Bi{sub 1/2}TiO{sub 3} and Ag{sub 1/2}Bi{sub 1/2}TiO{sub 3} show enhanced tendency for chemical ordering. Both heavy metals behave similar to the light alkali metals in terms of structural relaxations and relative stabilities of the ordered configurations. Although a comparison of the Goldschmidt factors of components (M TiO{sub 3}){sup −} reveals for Tl a value above the upper stability limit for perovskites, the additional lone-pair effect of Tl{sup +} stabilizes the ordered structure. - Graphical abstract: Amplitudes of chemically induced distortion modes in different ordered perovskites M{sub 1/2}Bi{sub 1/2}TiO{sub 3} and visualisation of atomic displacements associated with distortion mode X{sup +}{sub 1} in the 001-ordered compounds Li{sub 1/2}Bi{sub 1/2}TiO{sub 3} and Cs{sub 1/2}Bi{sub 1/2}TiO{sub 3}. Due to a substantial size mismatch between bismuth (green) and caesium (dark blue), incorporation of the latter leads to enhanced displacements of oxygen atoms (red) and suppresses displacements of titanium (silver) as compared to lithium (light blue) or other smaller monovalent cations. - Highlights: • Lead-free A-site mixed bismuth titanates M{sub 1/2}Bi{sub 1/2}TiO{sub 3} are studied by first-principles calculations. • Investigation of chemical ordering tendency for M=Li, Na, K, Rb, Cs, Ag, and Tl. • Group theoretical analysis of different ordered structures. • Ag and Tl compounds are the most promising candidates for study of chemical order dependent ferroelectric properties.« less

Observational restrictions on sodium and aluminium abundance variations in evolution of the galaxy

NASA Astrophysics Data System (ADS)

Menzhevitski, V. S.; Shimanskaya, N. N.; Shimansky, V. V.; Sakhibullin, N. A.

2013-07-01

In this paper we construct and analyze the uniform non-LTE distributions of the aluminium ([Al/Fe]-[Fe/H]) and sodium ([Na/Fe]-[Fe/H]) abundances in the sample of 160 stars of the disk and halo of our Galaxy with metallicities within -4.07 ≤ [Fe/H] ≤ 0.28. The values of metallicity [Fe/H] and microturbulence velocity ξ turb indices are determined from the equivalent widths of the Fe II and Fe I lines. We estimated the sodium and aluminium abundances using a 21-level model of the Na I atom and a 39-level model of the Al I atom. The resulting LTE distributions of [Na/Fe]-[Fe/H] and [Al/Fe]-[Fe/H] do not correspond to the theoretical predictions of their evolution, suggesting that a non-LTE approach has to be applied to determine the abundances of these elements. The account of non-LTE corrections reduces by 0.05-0.15 dex the abundances of sodium, determined from the subordinate lines in the stars of the disk with [Fe/H] ≥ -2.0, and by 0.05-0.70 dex (with a strong dependence on metallicity) the abundances of [Na/Fe], determined by the resonance lines in the stars of the halo with [Fe/H] ≤ -2.0. The non-LTE corrections of the aluminium abundances are strictly positive and increase from 0.0-0.1 dex for the stars of the thin disk (-0.7 ≤ [Fe/H] ≤ 0.28) to 0.03-0.3 dex for the stars of the thick disk (-1.5 ≤ [Fe/H] ≤ -0.7) and 0.06-1.2 dex for the stars of the halo ([Fe/H] ≤ -2.0). The resulting non-LTE abundances of [Na/Fe] reveal a scatter of individual values up to Δ[Na/Fe] = 0.4 dex for the stars of close metallicities. The observed non-LTE distribution of [Na/Fe]-[Fe/H] within 0.15 dex coincides with the theoretical distributions of Samland and Kobayashi et al. The non-LTE aluminium abundances are characterized by a weak scatter of values (up to Δ[Al/Fe] = 0.2 dex) for the stars of all metallicities. The constructed non-LTE distribution of [Al/Fe]-[Fe/H] is in a satisfactory agreement to 0.2 dex with the theoretical data of Kobayashi et al., but strongly differs (up to 0.4 dex) from the predictions of Samland.

A theoretical study of the structure and thermochemical properties of alkali metal fluoroplumbates MPbF3.

PubMed

Boltalin, A I; Korenev, Yu M; Sipachev, V A

2007-07-19

Molecular constants of MPbF3 (M=Li, Na, K, Rb, and Cs) were calculated theoretically at the MP2(full) and B3LYP levels with the SDD (Pb, K, Rb, and Cs) and cc-aug-pVQZ (F, Li, and Na) basis sets to determine the thermochemical characteristics of the substances. Satisfactory agreement with experiment was obtained, including the unexpected nonmonotonic dependence of substance dissociation energies on the alkali metal atomic number. The bond lengths of the theoretical CsPbF3 model were substantially elongated compared with experimental estimates, likely because of errors in both theoretical calculations and electron diffraction data processing.

Growth of GaN single crystals by a Ca- and Ba-added Na flux method

NASA Astrophysics Data System (ADS)

Ukegawa, H.; Konishi, Y.; Fujimori, T.; Miyoshi, N.; Imade, M.; Yoshimura, M.; Kitaoka, Y.; Sasaki, T.; Mori, Y.

2011-02-01

GaN substrates are desirable for fabricating ultra-violet LEDs and LDs, and high-power and high-frequency transistors. High-quality GaN single crystals can be obtained by using Na flux method, but the growth habit of bulk crystals must be controlled. In this study, we investigated the effects of additives (Ca, Ba) on the growth habit and impurity concentration in the crystals. The aspect ratio (c/a) of the crystals was increased by increasing the amount of additives, showing that the growth habit could be changed from the pyramidal shape to the prism shape. Ba concentration was below the detection limit (1x1015 atoms/cm3).

Intercomparison NaI(Tl) and HPGe spectrometry to studies of natural radioactivity on geological samples.

PubMed

Hung, Nguyen Quoc; Chuong, Huynh Dinh; Vuong, Le Quang; Thanh, Tran Thien; Tao, Chau Van

2016-11-01

In this study, in situ gamma spectra using NaI(Tl) detector have been compared with the laboratory measurements by using HPGe detector on geological samples. The results for measuring naturally occurring terrestrial gamma radiation of 4 0 K and the decay series of 232 Th and, 238 U respectively of both detectors show a maximum deviation about 5%. The mass activities series from both detectors were checked for coherence using proficiency test procedure from the International Atomic Energy Agency. The reliability and precision pass for final scores for all the analytical determinations of are received "acceptable" for all radionuclides. Copyright © 2016 Elsevier Ltd. All rights reserved.

A resonant ultrasound spectroscopy study of the phase transitions in Na0.75CoO2

NASA Astrophysics Data System (ADS)

Keppens, Veerle; Sergienko, Ivan; Jin, Rongying

2005-03-01

The layered transition metal oxides NaxCoO2 have attracted much interest in the past few years. Crystals with the x˜0.75 composition undergo an order-disorder transition near 340 K, a spin-density-wave transition near 22 K and other subtle transitions at intermediate temperatures. These phase transitions, likely related to a rearrangement of the Na atoms among the available sites, have been mapped out using resonant ultrasound spectroscopy. The results are modeled within the Landau theory for second order phase transitions. [Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Dept. of Energy under contract DE-AC05-00OR22725

[Analysis of effects of salt stress on absorption and accumulation of mineral elements in Elymus spp. using atomic absorption spectrophotometer].

PubMed

Jia, Ya-xiong; Sun, Lei; He, Feng; Wan, Li-qiang; Yuan, Qing-hua; Li, Xiang-lin

2008-12-01

Salinization contributes significantly to soil degradation and the growth and survival of plants. A high level of salts imposes both ionic and osmotic stresses on plants, resulting in an excessive accumulation of sodium (Na) in plant tissues. Na toxicity disrupts the uptake of soil nutrients. Plant uptake and absorption of macro-elements under salt stress have been studied in plants, but there is little literature addressing the effect of salt stress on plant accumulation and absorption of micro-elements. Species in Elymus genus are among the most important forage plants on high-salinity soils in China An experiment was conducted to study the effect of salt stress on accumulation and absorption of both macro- and micro-elements by wild plants of Elymus genus. Plant samples taken from two populations with different salt tolerance were tested and the level of 4 macro-elements, namely Na, K, Ca and Mg, and 4 micro-elements, namely Cu, Fe, Mn, Zn was determined using atomic absorption spectrophotometer. The relationship between the selection of elements in the process of absorption and accumulation and salt tolerance was also analyzed. The results showed that the level of Na in root and leaf tissues increased with increasing salt stress. The level of Na in leaf tissue of plants with high salt tolerance (HS) was significantly higher than that in plants with low salt tolerance (P<0.05). The level of K and Ca decreased in response to increasing salt stress, while that in HS was higher than in LS. The level of Fe and Zn in the tissues of both roots and leaves increased. No significant difference was detected between HS and LS samples in the level of Cu in root tissues, while that of Cu in leaf tissue of both samples increased. The level of Mn decreased with increasing salt stress, but was higher in HS than in LS. Fe and Zn in roots and leaves of HS were lower than in those of LS.

Ionomic profiling of Nicotiana langsdorffii wild-type and mutant genotypes exposed to abiotic stresses.

PubMed

Ardini, Francisco; Soggia, Francesco; Abelmoschi, Maria Luisa; Magi, Emanuele; Grotti, Marco

2013-01-01

To provide a new insight into the response of plants to abiotic stresses, the ionomic profiles of Nicotiana langsdorffii specimens have been determined before and after exposure to toxic metals (chromium) or drought conditions. The plants were genetically transformed with the rat glucocorticoid receptor (GR) or the gene for Agrobacterium rhizogenes rolC, because these modifications are known to produce an imbalance in phytohormone equilibria and a significant change in the defence response of the plant. Elemental profiles were obtained by developing and applying analytical procedures based on inductively coupled plasma atomic emission and mass spectrometry (ICP-AES/MS). In particular, the removal of isobaric interferences affecting the determination of Cr and V by ICP-MS was accomplished by use of a dynamic reaction cell, after optimization of the relevant conditions. The combined use of ICP atomic emission and mass spectrometry enabled the determination of 29 major and trace elements (Ba, Bi, Ca, Cd, Co, Cr, Cu, Eu, Fe, Ga, K, Li, Mg, Mn, Mo, Na, P, Pb, Pt, Rb, S, Sb, Sn, Sr, Te, V, W, Y, and Zn) in different parts of the plants (roots, stems, and leaves), with high accuracy and precision. Multivariate data processing and study of element distribution patterns provided new information about the ionomic response of the target organism to chemical treatment or water stress. Genetic modification mainly affected the distribution of Bi, Cr, Mo, Na, and S, indicating that these elements were involved in biochemical processes controlled by the GR or rolC genes. Chemical stress strongly affected accumulation of several elements (Ba, Ca, Fe, Ga, K, Li, Mn, Mo, Na, P, Pb, Rb, S, Sn, Te, V, and Zn) in different ways; for Ca, Fe, K, Mn, Na, and P the effect was quite similar to that observed in other studies after treatment with other transition elements, for example Cu and Cd. The effect of water deficit was less evident, mainly consisting in a decrease of Ba, Cr, Na, and Sr in roots.

Temperature-dependent IR spectroscopic and structural study of 18-crown-6 chelating ligand in the complexation with sodium surfactant salts and potassium picrate.

PubMed

Mihelj, Tea; Tomašić, Vlasta; Biliškov, Nikola; Liu, Feng

2014-04-24

18-crown-6 ether (18C6) complexes with the following anionic surfactants: sodium n-dodecylsulfate (18C6-NaDS), sodium 4-(1-pentylheptyl)benzenesulfonate (18C6-NaDBS); and potassium picrate (18C6-KP) were synthesized and studied in terms of their thermal and structural properties. Physico-chemical properties of new solid 1:1 coordination complexes were characterized by infrared (IR) spectroscopy, thermogravimetry and differential thermal analysis, differential scanning calorimetry, X-ray diffraction and microscopic observations. The strength of coordination between Na(+) and oxygen atoms of 18C6 ligand does not depend on anionic part of the surfactant, as established by thermodynamical parameters obtained by temperature-dependent IR spectroscopy. Each of these complexes exhibit different kinds of endothermic transitions in heating scan. Diffraction maxima obtained by SAXS and WAXS, refer the behavior of the compounds 18C6-NaDS and 18C6-NaDBS as smectic liquid crystalline. Distortion of 18C6-NaDS and 18C6-KP complexes occurs in two steps. Temperature of the decomplexation of solid crystal complex 18C6-KP is considerably higher than of mesophase complexes, 18C6-NaDS, and 18C6-NaDBS. The structural and liquid crystalline properties of novel 18-crown-ether complexes are function of anionic molecule geometry, type of chosen cation (Na(+), K(+)), as well as architecture of self-organized aggregates. A good combination of crown ether unit and amphiphile may provide a possibility for preparing new functionalized materials, opening the research field of ion complexation and of host-guest type behavior. Copyright © 2013 Elsevier B.V. All rights reserved.

Structural characterization of layered Na0.5Co0.5Mn0.5O2 material as a promising cathode for sodium-ion batteries

NASA Astrophysics Data System (ADS)

Manikandan, Palanisamy; Heo, Seongwoo; Kim, Hyun Woo; Jeong, Hu Young; Lee, Eungje; Kim, Youngsik

2017-09-01

Layered Na0.5Co0.5Mn0.5O2 material is synthesized through a facile mixed hydroxy-carbonate route using (Co0.5Mn0.5)2(OH)2CO3 precursor and well characterized as a hexagonal layered structure under P63/mmc space group. The lattice parameters and unit cell volume (a = 2.8363 Å, c = 11.3152 Å and V = 78.83 Å3) are calculated by Rietveld refinement analysis. A flaky-bundle morphology is obtained to the layered Na0.5Co0.5Mn0.5O2 material with the hexagonal flake size ∼30 nm. Advanced transmission electron microscopic images are revealed the local structure of the layered Na0.5Co0.5Mn0.5O2 material with contrasting bright dots and faint dark dots corresponding to the Co/Mn and Na atoms. Two oxidation and reduction peaks are occurred in a cyclic voltammetric analysis corresponding to Co3+/Co4+ and Mn3+/Mn4+ redox processes. These reversible processes are attributed to the intercalation/de-intercalation of Na+ ions into the host structure of layered Na0.5Co0.5Mn0.5O2 material. Accordingly, the sodium cell is delivered the initial charge-discharge capacity 53/144 mAh g-1 at 0.5 C, which cycling studies are extended to rate capability test at 1 C, 3 C and 5C. Eventually, the Na-ion full-cell is yielded cathode charge-discharge capacity 55/52 mAh g-1 at 0.212 mA and exhibited as a high voltage cathode for Na-ion batteries.

Specific Anion Effects on Na+ Adsorption at the Aqueous Solution-Air Interface: MD Simulations, SESSA Calculations, and Photoelectron Spectroscopy Experiments.

PubMed

Olivieri, Giorgia; Parry, Krista M; D'Auria, Raffaella; Tobias, Douglas J; Brown, Matthew A

2018-01-18

Specific ion effects of the large halide anions have been shown to moderate anion adsorption to the air-water interface (AWI), but little quantitative attention has been paid to the behavior of alkali cations. Here we investigate the concentration and local distribution of sodium (Na + ) at the AWI in dilute (<1 M) aqueous solutions of NaCl, NaBr, and NaI using a combination of molecular dynamics (MD) and SESSA simulations, and liquid jet ambient pressure photoelectron spectroscopy measurements. We use SESSA to simulate Na 2p photoelectron intensities on the basis of the atom density profiles obtained from MD simulations, and we compare the simulation results with photoelectron spectroscopy experiments to evaluate the performance of a nonpolarizable force field model versus that of an induced dipole polarizable one. Our results show that the nonpolarizable force model developed by Horinek and co-workers (Chem. Phys. Lett. 2009, 479, 173-183) accurately predicts the local concentration and distribution of Na + near the AWI for all three electrolytes, whereas the polarizable model does not. To our knowledge, this is the first interface-specific spectroscopic validation of a MD force field. The molecular origins of the unique Na + distributions for the three electrolytes are analyzed on the basis of electrostatic arguments, and shown to arise from an indirect anion effect wherein the identity of the anion affects the strength of the attractive Na + -H 2 O electrostatic interaction. Finally, we use the photoelectron spectroscopy results to constrain the range of inelastic mean free paths (IMFPs) for the three electrolyte solutions used in the SESSA simulations that are able to reproduce the experimental intensities. Our results suggest that earlier estimates of IMFPs for aqueous solutions are likely too high.

Gas Distributions in Comet ISON’s Coma: Concurrent Integral-Field Spectroscopy and Narrow-band Imaging.

NASA Astrophysics Data System (ADS)

Schmidt, Carl; Johnson, Robert E.; Baumgardner, Jeffrey; Mendillo, Michael

2014-11-01

At a solar distance of 0.44 AU, Oort cloud comet C/2012 S1 (ISON) exhibited an outburst phase that was observed by small telescopes at the McDonald Observatory. In conjunction with narrow-band (14Å) imaging over a wide-field, an image-slicer spectrograph ( 20,000) simultaneously measured the spatial distribution of ISON’s coma over a 1.6 x 2.7 arcminute field made up of 246 individual spectra. More than fifty emission lines from C2, NH2, CO, H2O+ and Na were observed within a single Echelle order spanning 5868Å to 5930Å. Spatial reconstructions of these species reveal that ISON’s coma was quite elongated several thousand km along the axis perpendicular to its motion. The ion tail appeared distinctly broader than the neutral Na tail, providing strong evidence that Na in the coma did not originate by dissociative recombination of a sodium bearing molecular ion. Production rates increased from 1.6 ± 0.3 x 1023 to 5.8 ± 1 x 1023 Na atoms/s within 24 hours, outgassing much less than comparable comets relative to ISON’s water production. The anti-sunward Na tail was imaged >106 km from the nucleus. Its distribution indicates origins both near the nucleus and in the dust tail, with the ratio of these Na sources varying on hourly timescales due to outburst activity.

Superconductivity could occur Na-supersaturated NaCl

NASA Astrophysics Data System (ADS)

Hanaki, Koji

1997-04-01

A flow-into electron and a flow-out hole mean flow-into of two unit electric c harges. Even if an exciton consisting of an electron and a hole is a neutral q uasi-particle, overlapping of excitons, namely, the bose condensation changes into a superconductor where half the electric current is due to holes moving t oward the reverse direction. The Meisner effect of the bose condensation comes from the precession of the each exciton under the magnetic field^1. Moreo ver, the present mechanism is supported with that superconducting material alw ays has two kinds of carriers. The superconductivity of NaCl comes from the ab ove-mentioned theory. Free stable holes at first and then electrons are produc ed in NaCl when considerable number of Cl^- lattice vacancies are brought in NaCl mainly because some electrons in the Cl-3p filled band fall into the v acancies. The coexistence of two kinds of stable carriers does not always mean the presence of excitons like VO with electrons not paired and localized in e ach V atom though. While, the absorption spectrum of the NaCl has already conf irmed the presence of excitons; the strength of the spectrum seems to indicate the formation of the bose condensation. Thus we could expect a new supercondu ctor. 1) Hanaki B.Am.P.Soc.,40-1(1995)568

A high-voltage rechargeable magnesium-sodium hybrid battery

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yifei; An, Qinyou; Cheng, Yingwen

2017-04-01

Growing global demand of safe and low-cost energy storage technology triggers strong interests in novel battery concepts beyond state-of-art Li-ion batteries. Here we report a high-voltage rechargeable Mg–Na hybrid battery featuring dendrite-free deposition of Mg anode and Na-intercalation cathode as a low-cost and safe alternative to Li-ion batteries for large-scale energy storage. A prototype device using a Na3V2(PO4)3 cathode, a Mg anode, and a Mg–Na dual salt electrolyte exhibits the highest voltage (2.60 V vs. Mg) and best rate performance (86% capacity retention at 10C rate) among reported hybrid batteries. Synchrotron radiation-based X-ray absorption near edge structure (XANES), atomic-pair distributionmore » function (PDF), and high-resolution X-ray diffraction (HRXRD) studies reveal the chemical environment and structural change of Na3V2(PO4)3 cathode during the Na ion insertion/deinsertion process. XANES study shows a clear reversible shift of vanadium K-edge and HRXRD and PDF studies reveal a reversible two-phase transformation and V–O bond length change during cycling. The energy density of the hybrid cell could be further improved by developing electrolytes with a higher salt concentration and wider electrochemical window. This work represents a significant step forward for practical safe and low-cost hybrid batteries.« less

A high-voltage rechargeable magnesium-sodium hybrid battery

DOE PAGES

Li, Yifei; An, Qinyou; Cheng, Yingwen; ...

2017-02-13

There is a growing global demand for safe and low-cost energy storage technology which triggers strong interests in novel battery concepts beyond state-of-art Li-ion batteries. We report a high-voltage rechargeable Mg–Na hybrid battery featuring dendrite-free deposition of Mg anode and Na-intercalation cathode as a low-cost and safe alternative to Li-ion batteries for large-scale energy storage. A prototype device using a Na 3V 2(PO 4) 3 cathode, a Mg anode, and a Mg–Na dual salt electrolyte exhibits the highest voltage (2.60 V vs. Mg) and best rate performance (86% capacity retention at 10 C rate) among reported hybrid batteries. Synchrotron radiation-basedmore » X-ray absorption near edge structure (XANES), atomic-pair distribution function (PDF), and high-resolution X-ray diffraction (HRXRD) studies reveal the chemical environment and structural change of Na 3V 2(PO 4) 3 cathode during the Na ion insertion/deinsertion process. XANES study shows a clear reversible shift of vanadium K-edge and HRXRD and PDF studies reveal a reversible two-phase transformation and V–O bond length change during cycling. The energy density of the hybrid cell could be further improved by developing electrolytes with a higher salt concentration and wider electrochemical window. Our work represents a significant step forward for practical safe and low-cost hybrid batteries.« less

Charge-induced equilibrium dynamics and structure at the Ag(001)–electrolyte interface

DOE PAGES

Karl Jr., Robert M.; Barbour, Andi; Komanicky, Vladimir; ...

2015-06-08

We have measured the applied potential dependent rate of atomic step motion of the Ag (001) surface in weak NaF electrolyte using a new extension of the technique of X-ray Photon Correlation Spectroscopy (XPCS). Furthermore, concurrent specular x-ray scattering measurements reveal how the ordering of the water layers at the interface correlates with the dynamics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garrett, W.R.; Moore, M.A.; Payne, M.G.

On the basis of combined experimental and theoretical studies of nonlinear processes associated with two-photon excitations near 3d and 4d states in Na, we show how resonantly enhanced stimulated hyper-Raman emission, parametric four-wave mixing processes and total resonant two-photon absorption can become severely suppressed through the actions of internally generated fields on the total atomic response in extended media. 7 refs., 3 figs.

Using the Plan View to Teach Basic Crystallography in General Chemistry

ERIC Educational Resources Information Center

Cushman, Cody V.; Linford, Matthew R.

2015-01-01

The plan view is used in crystallography and materials science to show the positions of atoms in crystal structures. However, it is not widely used in teaching general chemistry. In this contribution, we introduce the plan view, and show these views for the simple cubic, body-centered cubic, face-centered cubic, hexagonal close packed, CsCl, NaCl,…

The effect of intermediate-scale motions on line formation. [sawtooth and sine motions in solar atmosphere

NASA Technical Reports Server (NTRS)

Shine, R. A.

1975-01-01

The problem of LTE and non-LTE line formation in the presence of nonthermal velocity fields with geometric scales between the microscopic and macroscopic limits is investigated in the cases of periodic sinusoidal and sawtooth waves. For a fixed source function (the LTE case), it is shown that time-averaged line profiles progress smoothly from the microscopic to the macroscopic limits as the geometric scale of the motions increases, that the sinusoidal motions produce symmetric time-averaged profiles, and that the sawtooth motions cause a redshift. In several idealized non-LTE cases, it is found that intermediate-scale velocity fields can significantly increase the surface source functions and line-core intensities. Calculations are made for a two-level atom in an isothermal atmosphere for a range of velocity scales and non-LTE coupling parameters and also for a two-level atom and a four-level representation of Na I line formation in the Harvard-Smithsonian Reference Atmosphere (1971) solar model. It is found that intermediate-scale velocity fields in the solar atmosphere could explain the central intensities of the Na I D lines and other strong absorption lines without invoking previously suggested high electron densities.

Effect of charging on silicene with alkali metal atom adsorption

NASA Astrophysics Data System (ADS)

Li, Manman; Li, Zhongyao; Gong, Shi-Jing

2018-02-01

Based on first-principles calculations, we studied the effects of charging on the structure, binding energy and electronic properties of silicene with alkali metal (AM) atom (Li, Na or K) adsorption. In AMSi2, electron doping enlarges the lattice constant of silicene, while the influence of hole doping is non-monotonic. In AMSi8, the lattice constant increases/decreases almost linearly with the increase in electron/hole doping. In addition, the AM-Si vertical distance can be greatly enlarged by excessive hole doping in both AMSi2 and AMSi8 systems. When the hole doping is as large as  +e per unit cell, both AMSi2 and AMSi8 can be transformed from metal to semiconductor. However, the binding energy would be negative in the AM+ Si2 semiconductor. It suggests AM+ Si2 is unstable in this case. In addition, the electron doping and the AM-Si vertical distance would greatly influence the band gap of silicene in LiSi8 and NaSi8, while the band gap in KSi8 is relatively stable. Therefore, KSi8 may be a more practicable material in nanotechnology.

Radioactive Demonstration Of Mineralized Waste Forms Made From Hanford Low Activity Waste (Tank SX-105 And AN-103) By Fluidized Bed Steam Reformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jantzen, Carol; Herman, Connie; Crawford, Charles

One of the immobilization technologies under consideration as a Supplemental Treatment for Hanford’s Low Activity Waste (LAW) is Fluidized Bed Steam Reforming (FBSR). The FBSR technology forms a mineral waste form at moderate processing temperatures thus retaining and atomically bonding the halides, sulfates, and technetium in the mineral phases (nepheline, sodalite, nosean, carnegieite). Additions of kaolin clay are used instead of glass formers and the minerals formed by the FBSR technology offers (1) atomic bonding of the radionuclides and constituents of concern (COC) comparable to glass, (2) short and long term durability comparable to glass, (3) disposal volumes comparable tomore » glass, and (4) higher Na2O and SO{sub 4} waste loadings than glass. The higher FBSR Na{sub 2}O and SO{sub 4} waste loadings contribute to the low disposal volumes but also provide for more rapid processing of the LAW. Recent FBSR processing and testing of Hanford radioactive LAW (Tank SX-105 and AN-103) waste is reported and compared to previous radioactive and non-radioactive LAW processing and testing.« less

Laser diagnostics of welding plasma by polarization spectroscopy.

PubMed

Lucas, Owen; Alwahabi, Zeyad T; Linton, Valerie; Meeuwissen, Karel

2007-05-01

The application of polarization spectroscopy (PS) to detect atomic species in an atmospheric pressure welding plasma has been demonstrated. PS spectra of Na atoms, seeded in the shielding gas flow of a gas tungsten arc welding (GTAW) plasma, are presented at different pump beam energies. The nature of the PS technique was found to be very efficient in suppressing the high background emission associated with the welding plasma. The PS spectral profiles appear to be Lorentzian and Lorentzian cubed for high and low pump beam energy, respectively. The effect of beam steering, due to the thermal gradient in the interaction plasma zone, was addressed. It was found that there is 2% unavoidable error in the detectable PS signal.

Time-resolved x-ray spectra from laser-generated high-density plasmas

NASA Astrophysics Data System (ADS)

Andiel, U.; Eidmann, Klaus; Witte, Klaus-Juergen

2001-04-01

We focused frequency doubled ultra short laser pulses on solid C, F, Na and Al targets, K-shell emission was systematically investigated by time resolved spectroscopy using a sub-ps streak camera. A large number of laser shots can be accumulated when triggering the camera with an Auston switch system at very high temporal precision. The system provides an outstanding time resolution of 1.7ps accumulating thousands of laser shots. The time duration of the He-(alpha) K-shell resonance lines was observed in the range of (2-4)ps and shows a decrease with the atomic number. The experimental results are well reproduced by hydro code simulations post processed with an atomic kinetics code.

Topological formation of a multiply charged vortex in the Rb Bose-Einstein condensate: Effectiveness of the gravity compensation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumakura, M.; PRESTO, JST, 4-1-8 Honcho Kawaguchi, Saitama 332-0012; CREST, JST, 4-1-8 Honcho Kawaguchi, Saitama 332-0012

2006-06-15

In a Bose-Einstein condensate of {sup 87}Rb (F=2,m{sub F}=2) atoms we have topologically created a quantized vortex with a charge of 4 by reversing the magnetic field of the trap. Experimental conditions of reversal time and initial magnetic field strength for the successful vortex creation were restricted within narrower ranges, compared to those in the case of the {sup 23}Na condensate. The experimental difficulty was explained in terms of a non-negligible gravitational sag arising from its large atomic mass. We have successfully stabilized the vortex formation by compensating gravity with a blue-detuned laser beam.

Effective atomic numbers and electron density of dosimetric material

PubMed Central

Kaginelli, S. B.; Rajeshwari, T.; Sharanabasappa; Kerur, B. R.; Kumar, Anil S.

2009-01-01

A novel method for determination of mass attenuation coefficient of x-rays employing NaI (Tl) detector system and radioactive sources is described.in this paper. A rigid geometry arrangement and gating of the spectrometer at FWHM position and selection of absorber foils are all done following detailed investigation, to minimize the effect of small angle scattering and multiple scattering on the mass attenuation coefficient, μ/ρ, value. Firstly, for standardization purposes the mass attenuation coefficients of elemental foils such as Aluminum, Copper, Molybdenum, Tantalum and Lead are measured and then, this method is utilized for dosimetric interested material (sulfates). The experimental mass attenuation coefficient values are compared with the theoretical values to find good agreement between the theory and experiment within one to two per cent. The effective atomic numbers of the biological substitute material are calculated by sum rule and from the graph. The electron density of dosimetric material is calculated using the effective atomic number. The study has discussed in detail the attenuation coefficient, effective atomic number and electron density of dosimetric material/biological substitutes. PMID:20098566

Absence of single critical dose for the amorphization of quartz under ion irradiation

NASA Astrophysics Data System (ADS)

Zhang, S.; Pakarinen, O. H.; Backholm, M.; Djurabekova, F.; Nordlund, K.; Keinonen, J.; Wang, T. S.

2018-01-01

In this work, we first simulated the amorphization of crystalline quartz under 50 keV 23 Na ion irradiation with classical molecular dynamics (MD). We then used binary collision approximation algorithms to simulate the Rutherford backscattering spectrometry in channeling conditions (RBS-C) from these irradiated MD cells, and compared the RBS-C spectra with experiments. The simulated RBS-C results show an agreement with experiments in the evolution of amorphization as a function of dose, showing what appears to be (by this measure) full amorphization at about 2.2 eVṡatom-1 . We also applied other analysis methods, such as angular structure factor, Wigner-Seitz, coordination analysis and topological analysis, to analyze the structural evolution of the irradiated MD cells. The results show that the atomic-level structure of the sample keeps evolving after the RBS signal has saturated, until the dose of about 5 eVṡatom-1 . The continued evolution of the SiO2 structure makes the definition of what is, on the atomic level, an amorphized quartz ambiguous.

Environmental and alloying effects on corrosion of metals and alloys

NASA Astrophysics Data System (ADS)

Liang, Dong

2009-12-01

In the first part of this project, corrosion studies were carried out on 304L stainless steel samples welded with Cr-free consumables, which were developed to minimize the concentration of chromate species in the weld fume. The corrosion properties of Ni-Cu and Ni-Cu-Pd Gas Tungsten Arc (GTA) welds and Shielded Metal Arc (SMA) welds are comparable to those of welds fabricated with SS308L consumable, which is the standard consumable for welding 304L. Although the breakdown potentials of the new welds from both welding processes are lower than that of the SS308L weld, the repassivation potential of these new welds is much higher. Generally, the repassivation potential is a more conservative measure of susceptibility to localized corrosion. Our studies showed that the Ni-Cu and Ni-Cu-Pd welds are more resistant to crevice corrosion than SS308L welds, which is related to the high repassivation potential. Also, addition of Pd improved the corrosion resistance of the new welds, which is consistent with previous studies from button samples and bead-on-plate samples. Other corrosion studies such as creviced and uncreviced long time immersion, atmospheric exposure, and slow strain rate testing suggest that Ni-Cu-Pd welds can be a qualified substitute for SS308 weld. In the second part of this project, efforts are put on the connection between lab and field exposure tests because sometimes the correspondence between lab atmospheric corrosion tests (ASTM B117) and field exposures is poor as a result of differences in the critical conditions controlling chemical and electrochemical reactions on surfaces. Recent studies in atmospheric chemistry revealed the formation of extremely reactive species from interactions between UV light, chloride aerosols above oceans and oxidizing agents such as ozone or peroxide. Atmospheric corrosion of metals can be affected by these species which might be transported long distances in the atmosphere to locations far from oceans. However, these species could be missed in standard laboratory exposures such as ASTM B117. Initial efforts focused on the effects UV radiation, O3, relative humidity on the atmospheric corrosion of bare silver. Later work addressed the corrosion of silver samples deposited with NaCl particles. An exposure chamber that can simulate various environmental effects was built. The effects of UV radiation, O3, and relative humidity were varied separately while keeping the other factors the same level. The corrosion products were analyzed by the galvanostatic reduction method and characterization techniques such as SEM and EDS. It was found that both UV and O3 are necessary for fast corrosion on bare silver and this fast corrosion reaction results from atomic oxygen generated photodegradation of O3. In the presence of UV and O3, relative humidity has little effect on the atmospheric corrosion of bare silver in contrast to conventional atmospheric corrosion. The degree of corrosion is found to increase with O3 concentration. Moreover, a kinetic study of atmospheric corrosion of bare silver found that an incubation time for the atmospheric corrosion attack is needed. This incubation time is related to the chemisorption process of atomic oxygen. Though UV radiation can form reactive atomic oxygen which is more reactive than O3 alone as shown in the last chapter, the enhancement of corrosion by UV is limited for Ag with NaCl particles at low ozone concentration and high RH. The corrosion rate of silver with NaCl particles is found to increase with relative humidity, which is different than the case of bare silver. This indicates that different mechanisms control the atmospheric corrosion of silver. The incubation time for corrosion of silver with NaCl particles is shorter than for bare silver. This result from chemisorption of Cl 2 is favored over that of atomic oxygen. Interestingly, the total corrosion product of silver with NaCl particles is less than that of bare silver. This could be due to limited amount of NaCl and also higher oxidizing power of atomic oxygen. Finally, bare silver samples were exposed in salt spray chamber according to ASTM B117 up to 4 months. Very little corrosion products were detected after exposure, which is attributed to the lack of reactive species such as O and O3 in the environment. (Abstract shortened by UMI.)

Reversible hydrogen storage by NaAlH4 confined within a titanium-functionalized MOF-74(Mg) nanoreactor.

PubMed

Stavila, Vitalie; Bhakta, Raghunandan K; Alam, Todd M; Majzoub, Eric H; Allendorf, Mark D

2012-11-27

We demonstrate that NaAlH(4) confined within the nanopores of a titanium-functionalized metal-organic framework (MOF) template MOF-74(Mg) can reversibly store hydrogen with minimal loss of capacity. Hydride-infiltrated samples were synthesized by melt infiltration, achieving loadings up to 21 wt %. MOF-74(Mg) possesses one-dimensional, 12 Å channels lined with Mg atoms having open coordination sites, which can serve as sites for Ti catalyst stabilization. MOF-74(Mg) is stable under repeated hydrogen desorption and hydride regeneration cycles, allowing it to serve as a "nanoreactor". Confining NaAlH(4) within these pores alters the decomposition pathway by eliminating the stable intermediate Na(3)AlH(6) phase observed during bulk decomposition and proceeding directly to NaH, Al, and H(2), in agreement with theory. The onset of hydrogen desorption for both Ti-doped and undoped nano-NaAlH(4)@MOF-74(Mg) is ∼50 °C, nearly 100 °C lower than bulk NaAlH(4). However, the presence of titanium is not necessary for this increase in desorption kinetics but enables rehydriding to be almost fully reversible. Isothermal kinetic studies indicate that the activation energy for H(2) desorption is reduced from 79.5 kJ mol(-1) in bulk Ti-doped NaAlH(4) to 57.4 kJ mol(-1) for nanoconfined NaAlH(4). The structural properties of nano-NaAlH(4)@MOF-74(Mg) were probed using (23)Na and (27)Al solid-state MAS NMR, which indicates that the hydride is not decomposed during infiltration and that Al is present as tetrahedral AlH(4)(-) anions prior to desorption and as Al metal after desorption. Because of the highly ordered MOF structure and monodisperse pore dimensions, our results allow key template features to be identified to ensure reversible, low-temperature hydrogen storage.

Theoretical investigation of the relative stability of Na{sup +}He{sub n} (n = 2–24) clusters: Many-body versus delocalization effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Issaoui, Noureddine, E-mail: issaoui-noureddine@yahoo.fr; Abdessalem, Kawther; Ghalla, Houcine

2014-11-07

The solvation of the Na{sup +} ion in helium clusters has been studied theoretically using optimization methods. A many-body empirical potential was developed to account for Na{sup +}–He and polarization interactions, and the most stable structures of Na{sup +}He{sub n} clusters were determined using the basin-hopping method. Vibrational delocalization was accounted for using zero-point energy corrections at the harmonic or anharmonic levels, the latter being evaluated from quantum Monte Carlo simulations for spinless particles. From the static perspective, many-body effects are found to play a minor role, and the structures obtained reflect homogeneous covering up to n = 10, followedmore » by polyicosahedral packing above this size, the cluster obtained at n = 12 appearing particularly stable. The cationic impurity binds the closest helium atoms sufficiently to negate vibrational delocalization at small sizes. However, this snowball effect is obliterated earlier than shell completion, the nuclear wavefunctions of {sup 4}He{sub n}Na{sup +} with n = 5–7, and n > 10 already exhibiting multiple inherent structures. The decrease in the snowball size due to many-body effects is consistent with recent mass spectrometry measurements.« less

Na0.3WO3 nanorods: a multifunctional agent for in vivo dual-model imaging and photothermal therapy of cancer cells.

PubMed

Zhang, Yuxin; Li, Bo; Cao, Yunjiu; Qin, Jinbao; Peng, Zhiyou; Xiao, Zhiyin; Huang, Xiaojuan; Zou, Rujia; Hu, Junqing

2015-02-14

The combination of imaging diagnosis and photothermal ablation (PTA) therapy has become a potential treatment for cancer. In particular, tungsten bronzes have a number of unique properties such as broad near-infrared (NIR) absorption and a large X-ray attenuation coefficient. However, these materials have seldom been reported as an X-ray computed tomography (CT) contrast agent and a photothermal agent. Herein, we synthesized PEGylated Na(0.3)WO(3) nanorods (mean size ∼39 nm × 5 nm) by a simple one-pot solvothermal route. As we expected, the prepared PEGylated Na(0.3)WO(3) nanorods exhibit intense NIR absorption, derived from the outer d-electron of W(5+). These PEGylated Na(0.3)WO(3) nanorods also show an excellent CT imaging effect and a high HU value of 29.95 HU g L(-1) (much higher than the figure of iopamidol (19.35 HU g L(-1))), due to the intrinsic property of tungsten of large atomic number and X-ray attenuation coefficient. Furthermore, the temperature elevation and the in vivo photothermal experiment reveal that as-synthesized Na(0.3)WO(3) nanorods could be an effective photothermal agent, as they have low toxicity, high effectiveness and good photostability.

Radioiodination of scorpion and snake toxins. [/sup 125/I, /sup 127/I

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rochat, H.; Tessier, M.; Miranda, F.

1977-10-01

Several scorpion and snake toxins were radioiodinated using the lactoperoxydase method of (/sup 125/I)iodide oxidation. Two techniques of labeling were set up: Using carrier-free Na/sup 125/I and 5 ..mu..g of toxin, about one iodine atom was incorporated per mole of protein without loss of toxicity. Specific radioactivities about 2,000 Ci/mmol (280 ..mu..Ci/..mu..g) were obtained. The modified toxin, purified by immunoprecipitation with an antiserum prepared against the native toxin, was obtained in a short time (4 hr), with a good yield (50 to 80%), and in a small volume (1 ml). Using Na/sup 127/I traced with Na /sup 125/I and largermore » amounts (200 ..mu..g) of toxin, more than one iodine atom was incorporated per mole of protein without loss of activity. Lower specific radioactivities (1 to 1.5 Ci/mmol) were obtained. The iodinated toxins were purified by gel filtration of the radioiodination mixtures on a column made of two layers of Sephadex (G-15 and G-50). The modified proteins were extensively analyzed by paper electrophoresis and polyacrylamide gel electrophoresis. Their content of monoiodotyrosine and diiodotyrosine was estimated and, in the case of toxin I of Androctonus australis Hector, it was possible to follow the iodination rate of its three tyrosine residues by automatic Edman degradation. The mode of purification of the iodinated scorpion toxins affects their behavior on molecular sieving on Sephadex G-50 and on electrophoresis on polyacrylamide gel. The results are discussed.« less

Experiment to measure oxygen opacity at high density and temperature

NASA Astrophysics Data System (ADS)

Keiter, Paul; Mussack, Katie; Orban, Chris; Colgan, James; Ducret, Jean-Eric; Fontes, Christopher J.; Guzik, Joyce Ann; Heeter, Robert F.; Kilcrease, Dave; Le Pennec, Maelle; Mancini, Roberto; Perry, Ted; Turck-Chièze, Sylvaine; Trantham, Matt

2017-06-01

In recent years, there has been a debate over the abundances of heavy elements (Z >2) in the solar interior. Recent solar atmosphere models [Asplund 2009] find a significantly lower abundance for C, N, and O compared to models used roughly a decade ago. This discrepancy has led to an investigation of opacities through laboratory experiments and improved opacity models for many of the larger contributors to the sun’s opacity, including iron and oxygen. Recent opacity measurements of iron disagree with opacity model predictions [Bailey et al, 2015]. Although these results are still controversial, repeated scrutiny of the experiment and data has not produced a conclusive reason for the discrepancy. New models have been implemented in the ATOMIC opacity code for C, O and Fe to address the solar abundance issue [Colgan, 2013]. Armstrong et al [2014] have also implemented changes in the ATOMIC code for low-Z elements. However, no data currently exists to test the low-Z material models in the regime relevant to the solar convection zone. We present an experimental design using the opacity platform developed at the National Ignition Facility to study the oxygen opacity at densities and temperatures near the solar convection zone conditions.This work is funded by the U.S. DOE, through the NNSA-DS and SC-OFES Joint Program in HEDPLP, grant No. DE-NA0001840, and the NLUF Program, grant No. DE-NA0000850, and through LLE, University of Rochester by the NNSA/OICF under Agreement No. DE-FC52-08NA28302.

Supported rhenium complexes: almost uniform rhenium tricarbonyls synthesized from CH3Re(CO)5 and HY zeolite.

PubMed

Lobo-Lapidus, Rodrigo J; Gates, Bruce C

2010-11-02

Supported rhenium complexes were prepared from CH(3)Re(CO)(5) and dealuminated HY zeolite or NaY zeolite, each with a Si/Al atomic ratio of 30. The samples were characterized with infrared (IR) and extended X-ray absorption fine structure (EXAFS) spectroscopies. EXAFS data characterizing the sample formed by the reaction of CH(3)Re(CO)(5) with dealuminated HY zeolite show that the rhenium complexes were bonded to the zeolite frame, incorporating, on average, three carbonyl ligands per Re atom (as shown by Re-C and multiple-scattering Re-O EXAFS contributions). The IR spectra, consistent with this result, show that the supported rhenium carbonyls were bonded near aluminum sites of the zeolite, as shown by the decrease in intensity of the IR bands characterizing the acidic silanol groups resulting from the reaction of the rhenium carbonyl with the zeolite. This supported metal complex was characterized by narrow peaks in the ν(CO) region of the IR spectrum, indicating highly uniform species. In contrast, the species formed from CH(3)Re(CO)(5) on NaY zeolite lost fewer carbonyl ligands than those formed on HY zeolite and were significantly less uniform, as indicated by the greater breadth of the ν(CO) bands in the IR spectra. The results show the importance of zeolite H(+) sites for the formation of uniform supported rhenium carbonyls from CH(3)Re(CO)(5); the formation of such uniform complexes did not occur on the NaY zeolite.